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Publications

For users to share informations, please inform us your paper in which OpenMX will have made meaningful contribution to the study.

A list of papers concerning the development of OpenMX and its applications.

The number of papers published every year can be seen here.

  1. Suppressed and enhanced spin polarization in the 1ML-Pb/Ge(1 1 1)-1   1 system

    M. J. Szary, B. Pieczyrak, L. Jurczyszyn, M. W. Radny, Applied Surface Science, 466, 224-229 (2019)

  2. Large magnetic anisotropy in chemically engineered iridium dimer

    X. Liang, X. Wu, J. Hu, J. Zhao, and X. C. Zeng, Communications Physics, 1, Article number:74 (2018).

  3. Adsorption of O3, SO2 and SO3 gas molecules on MoS2 monolayers: A computational investigation

    A. Abbasi and J. J. Sardroodi, Applied Surface Science, , In Press (2018).

  4. BPC2: Graphene-like ternary semi-metal material

    E. Balcı, Ü. Ö. Akkuş, and S. Berber, Physica E: Low-dimensional Systems and Nanostructures, In Press (2018).

  5. First-principles study on substitution effects in Nd2(Fe, X)14B

    Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, Materialia, In Press (2018).

  6. Maximum quantum entropy method

    J-H Sim and M. J. Han, Phys. Rev. B, 98, 205102 (2018).

  7. Tunable magnetic topological insulating phases in monolayer CrI3

    S. Baidya, J. Yu, and C. H. Kim, Phys. Rev. B, 98, 155148 (2018).

  8. Anisotropic thermoelectric effect on phosphorene and bismuthene: first-principles calculations based on nonequilibrium Green's function theory

    Y. Tanaka, M. Saito, and F. Ishii, Japanese Journal of Applied Physics, 57, 125201 (2018).

  9. Implementation of Generalized Bloch Theorem Using Linear Combination of Pseudo-Atomic Orbitals

    T. B. Prayitno and F. Ishii, J. Phys. Soc. Jpn., 87, 114709 (2018).

  10. Spin transport properties of Fe, Co and Ni doped hydrogenated zigzag silicene nanoribbons: Negative differential resistance and spin filtering effect

    M. Akbarzadeh, M. R. Roknabadi, S. R. Ghorbani, and M. Behdani, Superlattices and Microstructures (2018).

  11. Nano-laminated thin film metallic glass design for outstanding mechanical properties

    P. Kontis, M. Köhler, S. Evertz, Y.-T. Chen, V. Schnabel, R. Soler, J. Bednarick, C. Kirchlechner, G. Dehm, D. Raabe, J. M. Schneider, and B. Gault, Scripta Materialia, 155, 73-77 (2018).

  12. Structural and electronic properties of group-IV tin nanotubes and their effects on the adsorption of SO2 molecules: Insights from DFT computations

    A. Abbasi and J. J. Sardroodi, Journal of Applied Physics, 124, 165302 (2018).

  13. Chemically driven surface effects in polar intermetallic topological insulators A3Bi

    I. P. Rusinov, P. Golub, I. Yu. Sklyadneva, A. Isaeva, T. V. Menshchikova, P. M. Echenique, and E. V. Chulkov, Phys. Chem. Chem. Phys., (2018).

  14. Electrical-Equivalent van der Waals Gap for Two-Dimensional Bilayers

    D. Vaidya, S. Lodha, and S. Ganguly, Phys. Rev. Applied, 10, 034070 (2018).

  15. Interpolymer Self-Assembly of Bottom-up Graphene Nanoribbons Fabricated from Fluorinated Precursors

    M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato, ACS Appl. Mater. Interfaces, 10 (37), 31623–31630 (2018).

  16. Effect of Coulomb Interactions on the Electronic and Magnetic Properties of Two-Dimensional CrSiTe3 and CrGeTe3 Materials

    S. Kang, S. Kang, and J. Yu, Journal of Electronic Materials, 1-5 (2018).

  17. Inversion domain boundaries in MoSe2 layers

    Q. D. Truong, N. T. Hung, Y. Nakayasua, K. Nayuki, Y. Sasaki, D. M. Kempaiah, L-C Yind, T. Tomai, R. Saito, and I. Honma, RSC Adv., 8, 33391-33397 (2018).

  18. Transport properties of Cu-AlF3-W and Cu-AlF3-Cu heterojunctions using STS measurements and a DFT-NEGF approach

    J. L. Navarro, J.C. moreno-Lopez, A.E. Candia, E.A. Albanesi a, and M.C.G. Passeggi Jr., Results in Physics, 10, 813-817 (2018).

  19. First principles study of a heavily nitrogen-doped (10,0) carbon nanotube

    M. Jamshidi, M. Razmara, Banafsheh Nikfar, and M. Amiri, Physica E: Low-dimensional Systems and Nanostructures, 103, 201-207 (2018).

  20. Interpolymer Self-Assembly of Bottom-up Graphene Nanoribbons Fabricated from Fluorinated Precursors

    M. Ohtomo, H. Jippo, H. Hayashi, J. Yamaguchi, M. Ohfuchi, H. Yamada, and S. Sato, ACS Appl. Mater. Interfaces, 10(37), 31623-31630 (2018).

  21. Effect of external electric field on spin-orbit splitting of the two-dimensional tungsten dichalcogenides WX2 (X = S, Se)

    Y. Affandi, M. A. U. Absor, and K. Abraha, Journal of Physics: Conference Series, 1011, 012070 (2018).

  22. An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors

    B. Das and S. Mahapatra, npj 2D Materials and Applications, 2, Article Number: 28 (2018).

  23. First principle calculations of energy of agglomerated helium in the period 6 elements

    K. Omori, A.M. Ito, I. Mun, N. Yamashita, K. Ibano, H.T. Lee, and Y. Ueda, Nuclear Materials and Energy, 16, 226-229 (2018).

  24. Temperature dependence of the crystal structures and phase fractions of secondary phases in a Nd-Fe-B sintered magnet

    N. Tsuji, H. Okazaki, W. Ueno, Y. Kotani, D. Billington, A. Yasui, S. Kawaguchi, K. Sugimoto, K. Toyoki, T. Fukagawa, and others , Acta Materialia, 154, 25-32 (2018).

  25. Magnetic interactions in PdCrO2 and their effects on its magnetic structure

    M. D. Le, S. Jeon, A. I. Kolesnikov, D. J. Voneshen, A. S. Gibbs, J. Su. Kim, J. Jeong, H-J Noh, C. Park, J. Yu, T. G. Perring, and J-G Park, Phys. Rev. B, 98, 024429 (2018).

  26. Role of typical elements in Nd2Fe14X (X=B, C, N, O, F)

    Y. Tatetsu, Y. Harashima, T. Miyake, and Y. Gohda, Phys. Rev. Materials, 2, 074410 (2018).

  27. Electronic correlation in the quasi-two-dimensional electride Y2C

    M. Hiraishi, K. M. Kojima, I. Yamauchi, H. Okabe, S. Takeshita, A. Koda, R. Kadono, X. Zhang, S. Matsuishi, H. Hosono, K. Hirata, S. Otani, and N. Ohashi, Phys. Rev. B, 98, 041104 (2018).

  28. First-principles study on thermoelectric properties of half-Heusler compounds CoMSb (M = Sc, Ti, V, Cr, and Mn)

    S. Minami, F. Ishii, Y. P. Mizuta, and M. Saito, Appl. Phys. Lett., 113, 032403 (2018).

  29. Enhanced insulating behavior in the Ir-vacant Sr2Ir1–xO4 system dominated by the local structure distortion

    J. Cheng, P. Dong, B. Li, S. Liu, X. Wang, Y. Wang, and X. Li, Journal of Synchrotron Radiation, 25 (4), 1123-1128 (2018).

  30. Interaction of sulfur trioxide molecules with armchair and zigzag stanene-based nanotubes: electronic properties exploration by DFT calculations

    A. Abbasi and J. J. Sardroodi, Adsorption, 24 (5), 443-458 (2018).

  31. Enhanced insulating behavior in the Ir-vacant Sr2Ir1–xO4 system dominated by the local structure distortion

    J. Cheng, P. Dong, B. Li, S. Liu, X. Wang, Y. Wang, and X. Li, Journal of Synchrotron Radiation, 25 (4), 1123-1128 (2018).

  32. Giant Flexomagnetoelectric Effect in Dilute Magnetic Monolayer

    Y‐H Shen, Y‐X Song, W‐Y Tong, X‐W Shen, S‐J Gong, and C‐G Duan, Advanced Theory and Simulations, 1(8), 1800048 (2018).

  33. Calculating magnetic interactions in organic electrides

    T. J. Kim, H. Yoon, and M. J. Han, Phys. Rev. B, 97, 214431 (2018).

  34. Realization of intrinsically broken Dirac cones in graphene via the momentum-resolved electronic band structure

    C-C Lee, M. Fukuda, Y-T Lee, and T. Ozaki, Journal of Physics: Condensed Matter, 30, 295502 (2018).

  35. The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals

    S. Ryee and M. J. Han, Scientific Reports, 8, Article number: 9559 (2018).

  36. Comparative study of DFT+U functionals for non-collinear magnetism

    S. Ryee and M. J. Han, Journal of Physics: Condensed Matter, 30, 275802 (2018).

  37. A First-principles Investigation of The Adsorption of CO and NO Molecules on Germanene

    M. R. Al Fauzan, W. D. Astuti, G. Al Fauzan, and Sholihun, Mater. Sci. Eng., 367, 012051 (2018).

  38. Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

    A. Abbasi and J. J. Sardroodi, Applied Surface Science, 442, 368-381 (2018).

  39. Methane storage capacity of carbon fullerenes and their mechanical and electronic properties: Experimental and theoretical study

    R. Mohajeri, M. Jahanshahi, and M. G. Ahangari, Materials Chemistry and Physics, 211, 192-199 (2018).

  40. Strong Rashba effect in the localized impurity states of halogen-doped monolayer PtSe2

    M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, H. Kotaka, F. Ishii, and M. Saito, Phys. Rev. B, 97, 205138 (2018).

  41. The adsorption of sulfur trioxide and ozone molecules on stanene nanosheets investigated by DFT: Applications to gas sensor devices

    A. Abbasi and J. J. Sardroodi, J. Physica E: Low-dimensional Systems and Nanostructures (2018).

  42. Electronic band structure of 4d and 5d transition metal trichalcogenides

    Y. Sugita, T. Miyake, and Y. Motome, Physica B: Condensed Matter, 536, 48-50 (2018).

  43. Linear scaling DFT calculations for large tungsten systems using an optimized local basis

    S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, and L. Genovese, Nuclear Materials and Energy, 15, 64-70 (2018).

  44. Local spin structure of the α-RuCl3 honeycomb-lattice magnet observed via muon spin rotation/relaxation

    I. Yamauchi, M. Hiraishi, H. Okabe, S. Takeshita, A. Koda, K. M. Kojima, R. Kadono, and H. Tanaka, Phys. Rev. B., 97, 134410 (2018).

  45. DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

    M. Rezvani, M. Darvish Ganji, S. Jameh-Bozorghic, and A.Niazi, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 194, 57-66 (2018).

  46. Investigation of the adsorption of ozone molecules on TiO2/WSe2 nanocomposites by DFT computations: Applications to gas sensor devices

    A. Abbasi and J. J. Sardroodi, Applied Surface Science. 436, 27 (2018).

  47. Doped Sc2C(OH)2 MXene: new type s-pd band inversion topological insulator

    E. Balcı, Ü. Ö. Akkuş, and S. Berber, Journal of Physics: Condensed Matter, 30, 155501 (2018).

  48. Ab initio quantum transport in polycrystalline graphene

    S. Dechamps, V-H Nguyen, and J-C Charlier, Nanoscale, 10, 7759-7768 (2018).

  49. Doped Sc2C(OH)2 MXene: new type s-pd band inversion topological insulator

    E. Balcı, Ü. Ö. Akkuş, and S. Berber, Journal of Physics: Condensed Matter, 30 (15), 155501 (2018).

  50. Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles

    A. Abbasi and J. J. Sardroodi, J. Nanoanalysis., 5(1), 36-48 (2018).

  51. Covalent triazine framework modified with coordinatively-unsaturated Co or Ni atoms for CO2 electrochemical reduction

    P. Su, K. Iwase, T. Harada, K. Kamiya, and S. Nakanishi, Chem. Sci., 9, 3941-3947 (2018).

  52. Reliability and applicability of magnetic-force linear response theory: Numerical parameters, predictability, and orbital resolution

    H. Yoon, T. J. Kim, J-H Sim, S. W. Jang, T. Ozaki, and M. J. Han, Physical Review B, 97, 125132 (2018).

  53. Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

    T. Ohwaki, T. Ozaki, Y. Okuno, T. Ikeshoji, H. Imai, and M. Otani, Phys. Chem. Chem. Phys., 20, 11586-11591 (2018).

  54. A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT+NBO analysis

    A. Abbasi and J. J. Sardroodi, Applied Surface Science, 668, 150 (2018).

  55. Tunable spin splitting and spin lifetime in polar WSTe monolayer

    M. Adhib Ulil Absor, H. Kotaka, F. Ishii, and M. Saito , Japanese Journal of Applied Physics, 57, 04FP01 (2018).

  56. High-Throughput Computational Approach to Li/Vacancy Configurations and Structural Evolution during Delithiation: The Case of Li2MnO3 Surface

    T. V. T. Duy, T. Ohwaki, T. Ikeshoji, Y. Inoguchi, and H. Imai, The Journal of Physical Chemistry C, 122, 5496-5508 (2018).

  57. Unconventional superconductivity in iron pnictides: Magnon mediated pairing

    R. Kar, B. C. Paul, and A. Misra, Physica C: Superconductivity and its Applications, 545, 18 (2018).

  58. First-principles study of electric-field-induced topological phase transition in one-bilayer Bi(111)

    H. Sawahata, N. Yamaguchi, H. Kotaka, and F. Ishii, Japanese Journal of Applied Physics, 57(3), 030309 (2018).

  59. Ab Initio Study on Electronic Sorting of Single-Wall Carbon Nanotubes Using Sodium Dodecyl Sulfate

    M. Ohfuchi, J. Phys. Chem. C, 122, 4691-4697 (2018).

  60. Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO2 gases (X = N, S, C)

    A. Abbasi and J.J. Sardroodi, Computational and Theoretical Chemistry, 1125, 15 (2018).

  61. Thermoelectric Properties for a Suspended Microribbon of Quasi-One-Dimensional TiS3

    T. Sakuma, S. Nishino, M. Miyata, and M. Koyano, Journal of Electronic Materials, 47, No.6, 3177–3183 (2018).

  62. Ultrathin silicon oxynitride layer on GaN for dangling-bond-free GaN/insulator interface

    K. Nishio, T. Yayama, T. Miyazaki, N. Taoka, and M. Shimizu, Scientific Reports, 8, Article number: 1391 (2018).

  63. A highly specific heterostructure composed of N-doped TiO2 anatase nanoparticles and double layer Au for detection of thiophene molecule: A DFT study

    A. Abbasi and J.J. Sardroodi, Indian Journal of Chemistry, 57A, 34-43 (2018).

  64. Electron Theory on Grain-Boundary Structures and Local Magnetic Properties of Neodymium Magnets

    Y. Gohda, Y. Tatetsu, and S. Tsuneyuki, Materials Transactions, 59, No.3, 332-337 (2018).

  65. The Role of the Oxygen Impurity on the Electronic Properties of Monolayer Graphene: A Density-Functional Study

    M. Y. Hanna, I. Santoso, M. A. U. Absor et al, J. Phys.: Conf. Ser., 1011, 012071 (2018).

  66. Measurement of the bulk and surface bands in Dirac line-node semimetal ZrSiS

    G-H Hong et al, Chin. Phys. B 27(1), 017105 (2018).

  67. Multiple Dirac cones and topological magnetism in honeycomb-monolayer transition metal trichalcogenides

    Y. Sugita, T. Miyake, and Y. Motome, Phys. Rev. B, 97, 035125 (2018).

  68. Ab initio characterization and experimental validation on the roles of oxygen-containing groups in graphene based formaldehyde sensors

    L. Duan, Z. Bo, X. Chen, H. Qi, J. Yana, and K. Cen, Analyst, 143, 106-115 (2018).

  69. ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2 NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

    A. Abbasi and J.J. Sardroodi, Surface Review and Letters, 25 No.01, 1850038 (2018).

  70. Electronic Behavior of Doped Graphene Nanoribbon Device: NEGF+DFT

    S. Afshari, J. J. Sardroodi, and H. Mohammadpour, J. Nanoanalysis., 4(4), 272-279 (2017).

  71. High-Throughput Screening of Sulfide Thermoelectric Materials Using Electron Transport Calculations with OpenMX and BoltzTraP

    M. Miyata, T. Ozaki, T. Takeuchi, S. Nishino, M. Inukai, and M. Koyano, Journal of Electronic Materials, 1 (2017).

  72. Prediction of ferromagnetism in MnB and MnC on nonmagnetic transition-metal surfaces studied by first-principles calculations

    S. Nakamura and Y. Gohda, Phys. Rev. B 96, 245416 (2017).

  73. Effects of Si/SiO2 interface stress on the performance of ultra-thin-body field effect transistors: a first-principles study

    H-E Jung and M. Shin, 2018 Nanotechnology 29, 025201 (2017).

  74. Spin-dependent structural, electronic and transport properties of armchair graphyne nanoribbons doped with single transition-metal atom, using DFT calculations

    S. Golafrooz Shahri, M.R. Roknabadi, and R. Radfar, Journal of Magnetism and Magnetic Materials 443, 96 (2017).

  75. Ethylene Hydrogenation on a Platinum Nanocoating at Various Electric Potentials

    V. N. Korchak, M. V. Grishin, M. Ya. Bykhovskii, A. K. Gatin, V. G. Slutskii, V. A. Kharitonov, S. A. Tsyganov, and B. R. Shub, Russian Journal of Physical Chemistry B, 6, 932-936 (2017).

  76. Unconventional Chiral Fermions and Large Topological Fermi Arcs in RhSi

    G. Chang, S-Y Xu, B. J. Wieder, D. S. Sanchez, S-M Huang, I. Belopolski, T-R Chang, S. Zhang, Arun Bansil, Hsin Lin, and M. Zahid Hasan, Phys. Rev. Lett., 119, 206401 (2017).

  77. Electronic band structure of 4d and 5d transition metal trichalcogenides

    Y. Sugita, T. Miyake, and Y. Motome, Physica B: Condensed Matter (2017).

  78. The lone-pair-electron-driven phase transition and order–disorder processes in thermochromic (2-MIm)SbI4 organic–inorganic hybrid

    A. Gągor, G. Banach, M. Węcławik, A. Piecha-Bisiorekc, and R. Jakubas, Dalton Trans., 2017, 46, 16605 (2017).

  79. Giant positive magnetoresistance in half-metallic double-perovskite Sr2CrWO6 thin films

    J. Zhang, W-J Ji, J. Xu, X-Y Geng, J. Zhou, Z-B Gu, S-H Yao, and S-T Zhang, Science Advances 3(11), e1701473 (2017).

  80. Adsorption of toxic SOx molecules on heterostructured TiO2/ZnO nanocomposites for gas sensing applications: a DFT study

    A. Abbasi and J.J. Sardroodi, , Scientific Reports 7, 15744 (2017).

  81. Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction

    S. Evertz, D. Music, V. Schnabel, J. Bednarcik, and J. M. Schneider, Scientific Reports 7, 15744 (2017).

  82. On atomic mechanisms governing the oxidation of Bi2Te3

    D. Music, K. Chang, P. Schmidt1, F. N. Braun, M. Heller, S. Hermsen, P. J. Pöllmann, T. Schulzendorff., and C. Wagner, 2017 J. Phys.: Condens. Matter 29, 485705 (2017).

  83. Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators

    Y. Liang, M. Khazaei, A. Ranjbar, M. Arai, S. Yunoki, Y. Kawazoe, H. Weng, and Z. Fang, Phys. Rev. B 96, 195414 (2017).

  84. Strain-induced large spin splitting and persistent spin helix at LaAlO3/SrTiO3 interface

    N. Yamaguchi and F. Ishii, Appl. Phys. Express 10 123003 (2017).

  85. Interplay Between Cr Dopants and Vacancy Clustering in the Structural and Optical Properties of WSe2

    C-H Ho et al, ACS Nano, 2017, 11, 11162 (2017).

  86. First-principles study of coronene adsorption on hexagonal boron nitride substrate

    Y. Nishida, T. Yoshida, R. Ifuku, and T. Sakai, Surface Science, 664, 56 (2017).

  87. Polarity tuning of spin-orbit-induced spin splitting in two-dimensional transition metal dichalcogenides

    M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, H. Kotaka, F. Ishii, and M. Saito, Journal of Applied Physics 122, 153905 (2017).

  88. Adsorption of film-forming species on NbO and NbO2 surfaces

    D. Music, P. Schmidt, and S. Mráz, Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 35, 061512 (2017).

  89. Performance investigation of uniaxially strained phosphorene n-MOSFETs

    S. Jung, J. Seo, S. Heo, and M. Shin, IEEE Xplore 17291190 (2017).

  90. Experimental and theoretical exploration of mechanical stability of Pt/NbO2 interfaces for thermoelectric applications

    D. Music, P. Schmidt, and A. Saksena, J. Phys. D: Appl. Phys. 50, 455502 (2017).

  91. Graphene for amino acid biosensing: Theoretical study of the electronic transport

    S.J. Rodríguez, L. Makinistian, and E.A. Albanesi, Applied Surface Science 419, 540 (2017).

  92. Spinless hourglass nodal-line semimetals

    R. Takahashi, M. Hirayama, and S. Murakami, Phys. Rev. B 96, 155206 (2017).

  93. Graphdiyne nanoribbons with open hexagonal rings: Existence of topological unprotected edge states

    C. Chen, J Li, and X-L Sheng, Physics Letters A 381(38), 3337 (2017).

  94. Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β − Li2IrO3

    L. S. I. Veiga et al, Physics Letters B 96, 140402 (2017).

  95. Direct experimental observation of the molecular J eff = 3/2 ground state in the lacunar spinel GaTa4Se8

    M. Y. Jeong, S. H. Chang, B. H. Kim, J-H Sim, A. Said, D. Casa, T. Gog, E. Janod, L. Cario, S. Yunoki, M. J. Han, and J. Kim, Nature Communications 8, 782 (2017).

  96. First-principles study on thermoelectric transport properties of Ca3Si4

    S. Yabuuchi, Y. Kurosaki, A. Nishide, N. Fukatani, and J. Hayakawa, Phys. Rev. Materials 1, 045405 (2017).

  97. Defect-induced large spin-orbit splitting in monolayer PtSe2

    M. A. U. Absor, I. Santoso, Harsojo, K. Abraha, F. Ishii, and M. Saito, Phys. Rev. B, 96, 115128 (2017).

  98. Structural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations

    A. Abbasi and J. J. Sardroodi, Int. J. Nano Dimens., 8 (4), 329-340 (2017).

  99. EFFECT OF TRANSITION METAL DOPING ON MAGNETIZATION AND SPIN TRANSPORT OF DOMAIN WALL MADE BY NICKEL ATOMIC CHAIN

    Y. ZHANG, X. H. YAN, Y. D. GUO, and Y. XIAO, Surface Review and Letters 26(1), 1950012 (2017).

  100. Magnetization distribution and spin transport of graphene/h-BN/graphene nanoribbon-based magnetic tunnel junction

    Y. Zhang, X. H. Yan, Y.D. Guo, and Y. Xiao, Physics Letters A, 381(35), 2949 (2017).

  101. A van der WAALS CORRECTED DFT STUDY OF CHEMICAL SENSING OF SULFUR DIOXIDE MOLECULE BY NITROGEN-DOPED Au DECORATED TiO2 NANOPARTICLES

    A. Abbasi and J.J. Sardroodi, Surface Review and Letters 26(1), (2019) 1950003 (2017).

  102. Theoretical Compton profile of diamond, boron nitride and carbon nitride

    J. C. Aguiar, C. R. Quevedo, J. M. Gomez, and H. O. Di Rocco, Physica B: Condensed Matter, 521, 361 (2017).

  103. Adsorption and dissociation of SO3 on N-doped TiO2 supported Au overlayers investigated by van der Waals corrected DFT

    A. Abbasi and J. J. Sardroodi, Surface Science, 663, 35 (2017).

  104. Designing Kitaev Spin Liquids in Metal-Organic Frameworks

    M. G. Yamada, H. Fujita, and M. Oshikawa, Phys. Rev. Lett., 119, 057202 (2017).

  105. Engineering the magnetic properties of zigzag graphene nanoribbon by epoxy chains

    H. H. Pu, S. H. Rhim, M. Gajdardziksa-Josifovska, C. J. Hirschmugl, M. Weinert, and J. H. Chen, Materials Research Express, 4 (8), 057202 (2017).

  106. The diode characteristics and rectification effect of three nanodevice containing graphene and oxidized graphene nanoribbons: A density functional theory + non-equilibrium Green’s function study

    A. Jalalinia, A. Abbasi, J. J. Sardroodi, and A. R. Ebrahimzadeh, Computational Materials Science, 137, 125 (2017).

  107. An innovative gas sensor system designed from a sensitive nanostructured ZnO for the selective detection of SOx molecules: a density functional theory study

    A. Abbasi and J. J. Sardroodi, New J. Chem., 41, 12569 (2017).

  108. Theoretical Prediction of the Intrinsic Half-metallicity in One-dimensional Cr2NO2 Nanoribbons

    W. Guo and L. Yi, CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 36(9), 1544 (2017).

  109. Adsorption and dissociation of H2S on nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations

    A. Abbasi and J. J. Sardroodi, Surfaces and Interfaces, 8, 15 (2017).

  110. Enhanced thermal stability of RuO2/polyimide interface for flexible device applications

    D. Music, P. Schmidt, and K. Chang, Materials Research Express, 4(9), 095303 (2017).

  111. Ab initio characterization and experimental validation on the roles of oxygen-containing groups in graphene based formaldehyde sensors

    L. Duan, Z. Bo, X.a Chen, Hualei Qi, Jianhua Yan and Kefa Cen, Analyst, 2018, 143, 106 (2017).

  112. Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study

    A. Abbasi and J. J. Sardroodi, J. Nanoanalysis, Article 10, 4(2), 169 Summer (2017).

  113. Negative tunneling magnetoresistance of Fe/MgO/NiO/Fe magnetic tunnel junction: Role of spin mixing and interface state

    Y. Zhang1, X. H. Yan, Y. D. Guo, and Y. Xiao, Appl. Phys. Lett. 111, 072405 (2017).

  114. A novel strategy for SOx removal by N-doped TiO2/WSe2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT

    A. Abbasi and J. J. Sardroodi, Computational and Theoretical Chemistry, 1114(9), 8 (2017).

  115. The Performance of Uniaxially Strained Phosphorene Tunneling Field- Effect Transistors

    J. Seo, S. Jung, and M. Shin, IEEE Electron Device Letters, 38(8), 1150 (2017).

  116. Proximity Band Structure and Spin Textures on Both Sides of Topological-Insulator/Ferromagnetic-Metal Interface and Their Charge Transport Probes

    J. M. M-Tejada, K. Dolui, P. Lazić, P-H Chang, S. Smidstrup, D. Stradi, K. Stokbro, and B. K. Nikolić, Nano Lett., 2017 17(9), 5626 (2017).

  117. Reduced band gap & charge recombination rate in Se doped α-Bi2O3 leads to enhanced photoelectrochemical and photocatalytic performance: Theoretical & experimental insight

    R. Sharma, M. Khanuja, S. N. Sharma, and O. P. Sinha, International Journal of Hydrogen Energy, 42(32), 20638 (2017).

  118. Transition of the Interface between Iron and Carbide Precipitate From Coherent to Semi-Coherent

    H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Metals, 7(7), 277 (2017).

  119. Magnetic ground state of SrRuO3 thin film and applicability of standard first-principles approximations to metallic magnetism.

    S. Ryee and M. J. Han, Sci Rep., 7(1), 4635 (2017).

  120. Magnetic Ordering in Gold Nanoclusters

    M. Agrachev et al, ACS Omega, 2, 2607 (2017).

  121. Interaction of vacancies on the Cu(001) surface

    A. S. Prostnev and B. R. Shub, Russian Journal of Physical Chemistry B, 11(3), 538 (2017).

  122. Development of Li2TiS3-Li3NbS4 by a mechanochemical process

    A. Sakuda et al., J. Ceram. Soc. Jap., 125, 4-1 (2017).

  123. Comparison between helium plasma induced surface structures in group 5 (Nb, Ta) and group 6 elements (Mo, W)

    K. Omori, A. M. Ito, K. Shiga, N. Yamashita, K. Ibano, H. T. Lee, and Y. Ueda, Journal of Applied Physics 121, 155301 (2017).

  124. Mechanism of dicarbonyl(2,4-pentanedionato)iridium(I) decomposition on iron surface and in gas phase: Complex experimental and theoretical study

    E. A. Kovaleva, A. A. Kuzubov, E. S. Vikulova, T. V. Basova, and N. B. Morozova, J. Mol. Struc. 1146, 677 (2017).

  125. First-principles investigation on vibrational properties of coinage metal (4, 2) nanotubes

    A. Yang, D. Li, Y. Zhen, G. Chen, and P. Guo, Computational and Theoretical Chemistry 1117, 285 (2017).

  126. Amorphous Metal Polysulfides: Electrode Materials with Unique Insertion/Extraction Reactions

    A. Sakuda, K. Ohara, K. Fukuda, K. Nakanishi, T. Kawaguchi, H. Arai, Y. Uchimoto, T. Ohta, E. Matsubara, Z. Ogumi, T. Okumura, H. Kobayashi, H. Kageyama, M. Shikano, H. Sakaebe, and T. Takeuchi, J. Am. Chem. Soc., 139 (26), 8796–8799 (2017).

  127. Mass Spectrometry investigation of 17alpha-Ethinylestradiol and Drospirenone complete removal from synthetic wastewater using Ozonation

    P.H. Amaral et al., J. Appl. Pharmaceutical Science 7(2), 124 (2017).

  128. Interaction study of nitrogen ion beam with silicon

    M.E. Schmidt, X. Zhang, Y. Oshima, and L.T. Anh, J. Vac. Sci. & Tech. B, Nanotech. and Microelec.: Materials, Processing, Measurement, and Phenomena 35, 03D101 (2017).

  129. Interfacial charge transport behavior and thermal profiles of vertically oriented graphene-bridged supercapacitors

    Z. Bo et al., Phys. Status Solidi B, 254(6), 1600804 (2017).

  130. Correlative plasma-surface model for metastable Cr-Al-N: Frenkel pair formation and influence of the stress state on the elastic properties

    D. Music, L. Banko, H. Ruess, M. Engels, A. Hecimovic, D. Grochla, D. Rogalla, T. Brögelmann, A. Ludwig, A. von Keudell, K. Bobzin, and J. M. Schneider, Journal of Applied Physics 121, 215108 (2017).

  131. Multiscale modeling of electrical conductivity of carbon nanotubes based polymer nanocomposites

    K. Y. Khromov, A. A. Knizhnik, B. V. Potapkin, and J. M. Kenny, Journal of Applied Physics, 121, 225102 (2017).

  132. Point defects in Ga-implanted SiC: Experiment and theory

    G. Alfieri, L. Knoll, L. Kranz, R. Minamisawa, and V. Sundaramoorthy, Journal of Applied Physics 121, 245703 (2017).

  133. A critical point in Sr2-xIrO4 and less distorted IrO6 octahedra induced by deep Sr-vacancies

    J. Cheng et al., Materials Research Bulletin 90, 1 (2017).

  134. Chemical misfit origin of solute strengthening in iron alloys

    M. Wakeda, T. Tsuru, M. Kohyama, T. Ozaki, H. Sawada, M. Itakura, and S. Ogata, Acta Materialia, 131, 445 (2017).

  135. A critical point in Sr2-xIrO4 and less distorted IrO6 octahedra induced by deep Sr-vacancies

    J. Cheng et al., Materials Research Bulletin 90, 1 (2017).

  136. Ultra-stiff metallic glasses through bond energy density design

    V. Schnabel, M. Köhler, D. Music, J. Bednarcik, W. J. Clegg, D. Raabe, and J. M Schneider, Journal of Physics: Condensed Matter, 29(26), 265502 (2017).

  137. Magnetic order and noncollinear spin transport of domain walls based on zigzag graphene nanoribbons

    Y. Zhang, X.H. Yan, Y.D. Guo, and Y. Xiao, Journal of Applied Physics, 121, 174303 (2017).

  138. First-Principles-Based Quantum Transport Simulations of Monolayer Indium Selenide FETs in the Ballistic Limit

    Y. Ahn and M. Shin, IEEE Transactions on Electron Devices, 64(5), 2129 (2017).

  139. Quantum-chemical Research of Endohedral Yttrium Metallofullerenes

    A. S.Kholtobina, D. I.Tsyplenkova, A. A.Kuzubov, M. A.Visotin, and A. S.Fedorov, Journal of Siberian Federal University. Mathematics & Physics, 10(4), 422 (2017).

  140. A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study

    A. Abbasi and J.J. Sardroodi, Journal of Nanostructure in Chemistry, 7(2), 121 (2017).

  141. Theory of sulfur-vacancy defect in diamond: a comparable NV-1 isoelectronic center

    G.D. Cheng, Q. Huang, Y.H. Shen, H.F. Huang, and L. Yan, Int. J. Light and Electron Optics, 136, 151 (2017).

  142. Interaction of vacancies on the Cu(001) surface

    A. S. Prostnev and B. R. Shub, Russian Journal of Physical Chemistry B, 11(3), 538 (2017).

  143. Resonance tunneling electron-vibrational spectroscopy of polyoxometalates

    F. I. Dalidchik, S. A. Kovalevskii and E. M. Balashov, The Journal of Chemical Physics, 146, 194308 (2017).

  144. Experimental and Theoretical Investigations of Surface-Assisted Graphene Nanoribbon Synthesis Featuring Carbon–Fluorine Bond Cleavage

    H. Hayashi, J. Yamaguchi, H. Jippo, R. Hayashi, N. Aratani, M. Ohfuchi, S. Sato, and H. Yamada, ACS Nano, 11(6), 6204 (2017).

  145. Quantum mechanically guided design of amorphous Si–Al–M (M = 3d metals) anodes for Li ion batteries

    K. Chang, D. Music, M. Strafela, S Ulrich and Jochen M. Schneider, Solid State Ionics 303, 47 (2017).

  146. Origin of the apparent delocalization of the conduction band in a high-mobility amorphous semiconductor

    A. de Jamblinne de Meux, G. Pourtois, J. Genoe, and P. Heremans, J. Phys.: Condens. Matter 29, 255702 (2017).

  147. Emergence of topological semimetals in gap closing in semiconductors without inversion symmetry

    S. Murakami, M. Hirayama, R. Okugawa, and T. Miyake, Sci Adv 3(5), e1602680 (2017).

  148. ELECTRONIC PROPERTIES OF O-DOPED POROUS GRAPHENE AND BIPHENYLENE CARBON: A DENSITY FUNCTIONAL THEORY STUDY

    R. MAJIDI, M. SAADAT, and S. DAVOUDI, Romanian Reports in Physics, 69, 509 (2017).

  149. Realizing Haldane model in Fe-based honeycomb ferromagnetic insulators

    H-S Kim and H-Y Kee, npj Quantum Materials 2, 20 (2017).

  150. Single-particle excitation of core states in epitaxial silicene

    Chi-Cheng Lee, Jun Yoshinobu, Kozo Mukai, Shinya Yoshimoto, Hiroaki Ueda, Rainer Friedlein, Antoine Fleurence, Yukiko Yamada-Takamura, and Taisuke Ozaki, Phys. Rev. B 95, 115437 (2017).

  151. Platinum atomic contacts: From tunneling to contact

    Linda A. Zotti and Rubén Pérez, Phys. Rev. B 95, 125438 (2017).

  152. Asymmetric Junctions in Metallic–Semiconducting–Metallic Heterophase MoS2

    Dipankar Saha and Santanu Mahapatra, IEEE Transactions on Electron Devices, 64(5), 2457 (2017).

  153. Platinum adsorption onto graphene and oxidized graphene: A quantum mechanics study

    S.A. Jafari, M. Jahanshahi, and M. G. Ahangari, Materials Chemistry and Physics, 190 (2017).

  154. Anisotropic transport in 1T′ monolayer MoS2 and its metal interfaces

    D. Saha and S. Mahapatra Phys. Chem. Chem. Phys., 19, 10453 (2017).

  155. Photon energy dependent circular dichroism in angle-resolved photoemission from Au(111) surface states

    H. Ryu, I. Song, B. Kim, S. Cho, S. Soltani, T. Kim, M. Hoesch, C. H. Kim, and C. Kim, Phys. Rev. B, 95, 115144 (2017).

  156. Adsorption Behaviors of Curcumin on N-doped TiO2 Anatase Nanoparticles: Density Functional Theory Calculations,

    A. Abbasi and J.J. Sardroodi, Journal of Nanoanalysis, 10(4-1), 85 (2017).

  157. Dirac Fermions in Borophene,

    B. Feng et al., Phys. Rev. Lett. 118, 096401 (2017).

  158. A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application

    G.D. Cheng et al., Comp. Materials Scicence 129, 247 (2017).

  159. Interaction study of nitrogen ion beam with silicon

    Marek E. Schmidt, Xiaobin Zhang, Yoshifumi Oshima, and Le The Anh, Journal of Vacuum Science & Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phenomena 35, 03D101 (2017).

  160. Theoretical investigation of the adsorption behaviors of CO and CO2 molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations

    A. Abbasi and J.J. Sardroodi, J. Theor. Comput. Chem. 16, 1750005 (2017).

  161. Structural and electronic properties of C and BN nanotubes based on periodic fullerenes: A density functional theory study

    Roya Majidi and Modjtaba Ghorbani Fullerenes, Nanotubes and Carbon Nanostructures 25(4), 265 (2017)

  162. Electronic Transport in Oxidized Zigzag Graphene Nanoribbons

    V. S. P. C. Kolli, V. Kumar, S. Shukla, and S. Saxena, Materials Research Society, 2(2), 97 (2017).

  163. Absolute Binding Energies of Core Levels in Solids from First Principles

    T. Ozaki and C.C. Lee, Phys. Rev. Lett. , 118, 026401 (2017).

  164. Thermoelectric properties of high power factor sulfide NiSbS and Co substitution system Ni1-xCxSbS

    M. Miyata, T. Ozaki, S. Nishino, and M. Koyano, Jap. J. Appl. Phys. 56, 021801 (2017).

  165. Topology and electronic structure of flexible (Nb,Ru)O2 thermoelectrics

    D. Music, V. Schnabel, and J. Bednarcik, J. Phys.: Condens. Matter 29, 085701 (2017).

  166. Formation of intermediate band and low recombination rate in ZnO-BiVO4 heterostructured photocatalyst: Investigation based on experimental and theoretical studies

    S. Singh et al., Korean J. Chem. Eng. 34, 500 (2017).

  167. Computational study of transport properties of graphene upon adsorption of an amino acid: importance of including -NH2NH2 and -COOH groups

    S.J. Rodriguez, L. Makinistian, and E. Albanesi, J. Computational Electronics 16, 127 (2017).

  168. Comparison between helium plasma induced surface structures in group 5 (Nb, Ta) and group 6 elements (Mo, W)

    K. Omori, A. M. Ito, K. Shiga, N. Yamashita, K. Ibano, H. T. Lee, and Y. Ueda, Journal of Applied Physics 121, 155301 (2017).

  169. Optical properties of oxidized single-wall carbon nanotubes

    M. Ohfuchi and Y. Miyamoto, Carbon 114, 418 (2017).

  170. Topological Dirac nodal lines and surface charges in fcc alkaline earth metals

    M. Hirayama, R. Okugawa, T. Miyake, and S. Murakami, Nature Communications 8, 14022 (2017).

  171. How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching

    U. Khalilov, A. Bogaerts, B. Xu, T. Kato, T. Kaneko, and E.C. Neyts, Nanoscale 9, 1653 (2017).

  172. Elastic properties of amorphous T0.75Y0.75B14 (T=Sc, Ti, V, Y, Zr, Nb) and the effect of O incorporation on bonding, density and elasticity (T'=Ti, Zr)

    O. Hunold et al., J. Phys.: Condens. Matter 29, 085404 (2017).

  173. Adsorption of H2S molecule on TiO2/Au nanocomposites: A density functional theory study

    Amirali Abbasi and Jaber Jahanbin Sardroodi, Nanochem Res, 2(1), 1 (2017).

  174. Theoretical study of deposition-induced point defects in ZnO

    D. Music et al., Surface and Coatings Technology 309, 531 (2017).

  175. Calculations of chemical shifts of x-ray emission spectra and effective states of Nb atom in the Niobates

    Y. V. Lomachuk et al., Nonlinear Phenomena in Complex Systems (2017).

  176. Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions

    L. Koziol, L.E. Fried, and N. Goldman, J. Chem. Theory Comput. 13, 135 (2017).

  177. Van der Waals corrected DFT study on the adsorption behaviors of TiO2 anatase nanoparticles as potential molecule sensor for thiophene detection

    A. Abbasi and J. J. Sardroodi, J. Water Environ. Nanotechnol 2(1), 52 (2017).

  178. Sizable band gap in organometallic topological insulator

    V.Derakhshan and S.A.Ketabi, Physica E: Low-dimensional Systems and Nanostructures, 85, 253 (2017).

  179. Ab-initio investigatin of spin-dependent transport properties in Fe-doped armchair graphyne nanoribbons

    S. GolafroozShahri, M.R. Roknabadi, N. Shahtahmasebi, and M.Behdani, Journal of Magnetism and Magnetic Materials, 420, 56 (2016).

  180. Substrate-supported large-band-gap quantum spin Hall insulator based on III-V bismuth layers

    J. E. Padilha, A. Janotti, A. Fazzio, and A.J.R. da Silva, Phys. Rev. B 94, 195424 (2016).

  181. Electronic hybridisation implications for the damage-tolerance of thin film metallic glasses

    V. Schnabel et al., Sci Rep. 6, 36556 (2016).

  182. First-Principles Study of the Role of Cu in Improving the Coercivity of Nd-Fe-B Permanent Magnets

    Y. Tatetsu, S. Tsuneyuki, and Y. Gohda, Phys. Rev. Applied 6, 064029 (2016).

  183. Electronic transport properties of graphene channel with metal electrodes or insulating substrates in 10 nm-scale devices

    H. Jippo, T. Ozaki, S. Okada, and M. Ohfuchi, J. Appl. Phys. 120, 154301 (2016).

  184. A First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles

    A. Abbasi and J.J. Sardroodi, Nanomed. Res. J. 1(2), 69 (2016).

  185. Electronic Structure of the Kitaev Material alpha-RuCl3 Probed by Photoemission and Inverse Photoemission Spectroscopies

    S. Sinn et al., Sci. Rep. 6, 39544 (2016).

  186. Influence of O2 exposure on the interaction between CH4 and amorphous AlYB14

    O. Hunold et al., Applied Surface Science 392, 1165 (2016).

  187. Effect of strain, thickness, and local surface environment on electron transport properties of oxygen-terminated copper thin films

    A. Sanchez-Soares et al., Phys. Rev. B 94, 155404 (2016).

  188. A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices

    A. Abbasi and J.J. Sardroodi, Int. J. Nano Dimens. 7, 349 (2016).

  189. La-doping effect on spin–orbit coupled Sr2IrO4 probed by x-ray absorption spectroscopy

    Jie Cheng et al, New J. Phys. 18, 093019 (2016).

  190. Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires

    L. Ansari, F. Gity, and J.C. Greer, J. Phys.: Condens. Matter 29, 065301 (2016).

  191. A theoretical investigation on the transport properties of armchair biphenylene nanoribbons

    H. Ge, G. Wang, and Y. Liao, Chem. Phys. Lett. 648, 97 (2016).

  192. A Semimetal Nanowire Rectifier: Balancing Quantum Confinement and Surface Electronegativity

    A. Sanchez-Soares and J.C. Greer, Nano Lett. 16, 7639 (2016).

  193. Electronic structure tuning via surface modification in semimetallic nanowires

    A. Sanchez-Soares, C. O'Donnell, and J.C. Greer, Phys. Rev. B 94, 235442 (2016).

  194. Calculating branching ratio and spin-orbit coupling from first principles: A formalism and its application to iridates

    J.-H. Sim, H. Yoon, S.H. Park, and M.J. Han, Phys. Rev. B 94, 115149 (2016).

  195. Substrate effect on hydrogen adsorption on gold cluster

    N.V. Dokhlikova, N.N. Kolchenko, M.V. Grishin, A.K. Gatin, and B.R. Shub, Nanotechnologies in Russia 11, 735 (2016).

  196. Theoretical Prediction of the Intrinsic Half-Metallicity in Surface-Oxygen-Passivated Cr2N MXene

    G. Wang, J. Phys. Chem. C 120, 18850 (2016).

  197. First-principles design of a half-filled flat band of the kagome lattice in two-dimensional metal-organic frameworks

    M.G. Yamada, T. Soejima, N. Tsuji, D. Hirai, M. Dinca, and H. Aoki, Phys. Rev. B 94, 081102(R) (2016).

  198. Structural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of Hydrazine (N2H4) molecule: A first-principles study

    A. Abbasi and J.J. Sardroodi, Int. J. Bio-Inorg. Hybr. Nanomater 5, 43 (2016).

  199. Enhanced thermoelectric power in two-dimensional transition metal dichalcogenide monolayers

    J. Pu, K. Kanahashi, N.T. Cuong, C.-H. Chen, L.-J. Li, S. Okada, H. Ohta, and T. Takenobu, Phys. Rev. B 94, 014312 (2016).

  200. Strain-controlled spin splitting in the conduction band of monolayer WS2

    Moh. A.U. Absor, H. Kotaka, F. Ishii, and M. Saito, Phys. Rev. B 94, 115131 (2016).

  201. N-doped TiO2 anatase nanoparticles as a highly sensitive gas sensor for NO2 detection: insights from DFT computations

    A. Abbasi and J.J. Sardroodi, Environ. Sci.: Nano, 3, 1153 (2016).

  202. Nanoscale decomposition of Nb-Ru-O

    D. Music, R.W. Geyer, and Y.-T. Chen, Solid State Communications 245, 20 (2016).

  203. First-principles study of Rashba effect in ultra-thin bismuth surface alloys

    N. Yamaguchi, H. Kotakaa, and F. Ishi, J. Crystal Growth 468, 688 (2016).

  204. TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study

    A. Abbasi, J.J. Sardroodi, and A.R. Ebrahimzadeh, J. Water Environ. Nanotechnol. 1, 55 (2016).

  205. Nonorthogonal sp3d5 tight-binding parameterization of single-layer phosphorene under biaxial strain and application to FETs

    J. Lee, J. Seo, J.H. Oh, and M. Shin, Nanotechnology 27, 245202 (2016).

  206. Topological semimetals predicted from first-principles calculations

    H. Weng, X. Dai, and Z. Fang, J. Phys.: Condens. Matter 28, 303001 (2016).

  207. New type of Weyl semimetal with quadratic double Weyl fermions

    S.-M. Huang et al., Pro. Natl. Acad. Sci. 113, 1180 (2016).

  208. Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl fermion semimetal

    C.-L. Zhang et al., Nature Communications 7, 10735 (2016).

  209. Spin Polarization and Texture of the Fermi Arcs in the Weyl Fermion Semimetal TaAs

    S.-Y. Xu et al., Phys. Rev. Lett. 116, 096801 (2016).

  210. A sub kBT/q semimetal nanowire field effect transistor

    L. Ansari, G. Fagas, F. Gity, and J. C. Greer, Appl. Phys. Lett. 109, 063108 (2016).

  211. A strongly robust type II Weyl fermion semimetal state in Ta3S2

    G. Chang, S.-Y. Xu, D.S. Sanchez, S.-M. Huang, C.-C. Lee, T.-R. Chang, G. Bian, H. Zheng, I. Belopolski, N. Alidoust, H.-T. Jeng, A. Bansil, H. Lin, and M .d Hasan, Science Advances 2, e1600295 (2016).

  212. Atomic-Scale Variations of the Mechanical Response of 2D Materials Detected by Noncontact Atomic Force Microscopy

    B. de la Torre, M. Ellner, P. Pou, N. Nicoara, Ruben Perez, and J.M. Gomez-Rodriguez, Phys. Rev. Lett. 116, 245502 (2016).

  213. Vacancy-induced in-gap states in sodium tungsten bronzes: Density functional investigations

    S. Paul, S. Kumari, and S. Raj, Europhysics Letters 114, 37011 (2016).

  214. Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT

    J.J. Sardroodi, A. Jalalinia, and A.R. Ebrahimzadeh, Computational and Theoretical Chemistry 1090, 34 (2016).

  215. Electron Delocalization in Heterogeneous AunHm Systems

    N.V. Dokhlikova, N.N. Kolchenko, M.V. Grishin, and B.R. Shub, Nanotechnologies in Russia 11, 7 (2016).

  216. Evolution of electronic correlations across the rutile, perovskite, and Ruddelsden-Popper iridates with octahedral connectivity

    J.K. Kawasaki, M. Uchida, H. Paik, D.G. Schlom, and K.M. Shen, Phys. Rev. B 94, 121104(R) (2016).

  217. The Effect of Hydrogen Adsorption on the Electronic Structureof Gold Nanoparticles

    A.K. Gatin, M.V. Grishin, N.V. Dokhlikova, N.N. Kolchenko, and B.R. Shub Doklady Physical Chemistry 470, 125 (2016).

  218. Criteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals

    I. Belopolski et al., Phys. Rev. Lett. 116, 066802 (2016).

  219. Quantum Electronic Transport of Topological Surface States in beta-Ag2Se Nanowire

    J. Kim et al., ACS Nano 10, 3936 (2016).

  220. A new class of large band gap quantum spin hall insulators: 2D fluorinated group-IV binary compounds

    J.E. Padilha, R.B. Pontes, T.M. Schmidt, R.H. Miwa, and A. Fazzio, Sci. Rep. 6, 26123 (2016).

  221. Atomistic modeling of the metallic-to-semiconducting phase boundaries in monolayer MoS2

    D. Saha and S. Mahapatra, Appl. Phys. Lett. 108, 253106 (2016).

  222. Study of Transport Properties in Armchair Graphyne Nanoribbons: A Density Functional Approach

    S. Golafrooz Shahri, M.R. Roknabadi, N. Shahtahmasebi and M. Behdani, Commun. Theor. Phys. 66, 143 (2016).

  223. Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface

    N.L. Zaitsev, I.A. Nechaev, U. Hofer, and E.V. Chulkov, Phys. Rev. B 94, 155452 (2016).

  224. Topological edge states in correlated honeycomb materials with strong spin-orbit coupling

    A. Catuneanu, H.-S. Kim, O. Can, and H.-Y. Kee, Phys. Rev. B 94, 121118(R) (2016).

  225. Topological semimetals with triply degenerate nodal points in theta-phase tantalum nitride

    H. Weng, C. Fang, Z. Fang, and X. Dai, Phys. Rev. B 93, 241202(R) (2016).

  226. Coexistence of Weyl fermion and massless triply degenerate nodal points

    H. Weng, C. Fang, Z. Fang, and X. Dai Phys. Rev. B 94, 165201 (2016).

  227. Theoretical study of the adsorption of histidine amino acid on graphene

    S.J. Rodriguez, L. Makinistian, and E. Albanesi, Journal of Physics: Conference Series 705, 012012 (2016).

  228. Tension density as counter force to the Lorentz force density

    H. Nozaki, M. Senami, K. Ichikawa, and A. Tachibana, Japanese Journal of Applied Physics 55, 08PE01 (2016).

  229. Graphene Tunable Transparency to Tunneling Electrons: A Direct Tool To Measure the Local Coupling

    H. Gonzalez-Herrero, P. Pou, J. Lobo-Checa, D. Fernandez-Torre, F. Craes, A.J. Martinez-Galera, M.M. Ugeda, M. Corso, J.E. Ortega, J.M. Gomez-Rodriguez, R. Perez, and I. Brihuega, ACS Nano 10, 5131 (2016).

  230. Crystal structure and magnetism in alpha-RuCl3: An ab initio study

    H.-S. Kim and H.-Y. Kee, Phys. Rev. B 93, 155143 (2016).

  231. Density functional theory based simulations of silicon nanowire field effect transistors

    M. Shin, W.J. Jeong, and J. Lee, J. Appl. Phys. 119, 154505 (2016).

  232. System-size dependent band alignment in lateral two-dimensional heterostructures

    O. Leenaerts, S. Vercauteren, B. Schoeters and B. Partoens, 2D Materials 3, 025012 (2016).

  233. Room-temperature metal-free ferromagnetism, stability, and spin transport properties in topologically fluorinated silicon carbide nanotubes

    P. Lou, RSC Adv. 6, 39595 (2016).

  234. La-doping effect on spin-orbit coupled Sr2IrO4 probed by x-ray absorption spectroscopy

    J. Cheng et al., New Journal Physics 18, 093019 (2016).

  235. Single-Chirality Separation and Optical Properties of (5,4) Single-Wall Carbon Nanotubes

    X. Wei, T. Tanaka, N. Akizuki, Y. Miyauchi, K. Matsuda, M. Ohfuchi, and H. Kataura, J. Phys. Chem. C 120, 10705 (2016).

  236. Large anomalous Nernst effect in a skyrmion crystal

    Y. P. Mizuta and F. Ishii, Scientific Reports 6, 28076 (2016).

  237. Reproducibility in density functional theory calculations of solids

    K. Lejaeghere et al., Science 351, aad3000 (2016).

  238. Accurate tight-binding Hamiltonians for two-dimensional and layered materials

    L.A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, and M.B. Nardelli, Phys. Rev. B 93, 125137 (2016).

  239. Graphene monovacancies: Electronic and mechanical properties from large scale ab initio simulations

    L. Rodrigo, P. Pou, and R. Perez, Carbon 103, 200 (2016).

  240. Superconducting properties in single crystals of the topological nodal semimetal PbTaSe2

    C.-L. Zhang, Z. Yuan, G. Bian, S.-Y. Xu, X. Zhang, M.Z. Hasan, and S. Jia, Phys. Rev. B 93, 054520 (2016).

  241. Local physical quantities for spin based on the relativistic quantum field theory in molecular systems

    M. Fukuda, K. Soga, M. Senami, and A. Tachibana, Int. J. Quantum Chemistry 116, 920 (2016).

  242. Observation of Weyl nodes and Fermi arcs in tantalum phosphide

    N. Xu et al., Nature Communications 7, 11006 (2016).

  243. Dynamical picture of spin Hall effect based on quantum spin vorticity theory

    M. Fukuda, K. Ichikawa, M. Senami, and A. Tachibana, AIP Advances 6, 025108 (2016).

  244. Spin-split bands of metallic hydrogenated ZnO (101-0) surface: First-principles study

    Moh. A.U. Absor, F. Ishii, H. Kotaka, and M. Saito, AIP Advances 6, 025309 (2016).

  245. Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3

    S. Ryee, S.W. Jang, H. Kino, T. Kotani, and M.J. Han, Phys. Rev. B 93, 075125 (2016).

  246. Signatures of Fermi Arcs in the Quasiparticle Interferences of the Weyl Semimetals TaAs and NbP

    G. Chang, S.-Y. Xu, H. Zheng, C.-C. Lee, S.-M. Huang, I. Belopolski, D.S. Sanchez, G. Bian, N. Alidoust, T.-R. Chang, C.-H. Hsu, H.-T. Jeng, A. Bansil, H. Lin, and M.Z. Hasan, Phys. Rev. Lett. 116, 066601 (2016).

  247. Electrocatalytic Reduction of Nitrate to Nitrous Oxide by a Copper-Modified Covalent Triazine Framework

    T. Yoshioka, K. Iwase, S. Nakanishi, K. Hashimoto, and K. Kamiya, J. Phys. Chem. C 120, 15729 (2016).

  248. Topological nodal-line fermions in spin-orbit metal PbTaSe2

    G. Bian et al., Nature Communications 7, 10556 (2016).

  249. Computational study of edge configuration and the diameter effects on the electrical transport of graphdiyne nanotubes

    B.G. Shohany, M.R. Roknabadi, and A. Kompany, Physica E: Low-dimensional Systems and Nanostructures84, 146 (2016).

  250. Fully and partially iodinated germanane as a platform for the observation of the quantum spin Hall effect

    J.E. Padilha, L.B. Abdalla, A.J.R. da Silva, and A. Fazzio, Phys. Rev. B 93, 045135 (2016).

  251. Band gap modulation of graphyne via chemical functionalization: a density functional theory study

    R. Majidi, Canadian Journal of Chemistry 94, 229 (2016).

  252. Stopping and straggling of H and He in ZnO

    R.C. Fadanelli et al., Eur. Phys. J. D 70, 178 (2016).

  253. Electrical Investigation of Armchair Graphene-Graphdiyne-Graphene Nanoribbons Heterojunctions

    B.G. Shohany, M.R. Roknabadi and A. Kompany, Commun. Theor. Phys. 65, 99 (2016).

  254. Competitive incorporation of oxygen and nitrogen into amorphous Nb-Ru-O-N

    D. Music and R.W. Geyer, Vacuum 123, 175 (2016).

  255. Electronic and magnetic properties of monolayer SiC sheet doped with 3d-transition metals

    M.B. Javan, J. Mag. Mag. Mat. 401, 656 (2016).

  256. The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

    A. Abbasi, J.J. Sardroodi, and A.R. Ebrahimzade, Canadian Journal of Chemistry 94, 78 (2016).

  257. The adsorption of SO2 on TiO2 anatase nanoparticles: a density functional theory study

    A. Abbasi, J.J. Sardroodi, and A.R. Ebrahimzade, Canadian Journal of Chemistry 94, 78 (2016).

  258. Submolecular Imaging by Noncontact Atomic Force Microscopy with an Oxygen Atom Rigidly Connected to a Metallic Probe

    H. Monig, D.R. Hermoso, O.D. Arado, M. Todorovic, A. Timmer, S. Schuer, G. Langewisch, R. Perez, and H. Fuchs, ACS Nano 10, 1201 (2016).

  259. Predominance of the Kitaev interaction in a three-dimensional honeycomb iridate: From ab initio to spin model

    H.-S. Kim, E.K.-H. Lee, and Y.B. Kim, EPL 112, 67004 (2016).

  260. Electronic properties of porous graphene, alpha-graphyne, graphene-like, and graphyne-like BN sheets

    R. Majidi, Canadian Journal of Physics 94, 305 (2016).

  261. Atomic-Scale Visualization of Quantum Interference on a Weyl Semimetal Surface by Scanning Tunneling Microscopy

    H. Zheng et al, Canadian Journal of Physics 94, 305 (2016).

  262. Molecular orbital polarization in Na2Ti2Sb2O: Microscopic route to metal-metal transition without spontaneous symmetry breaking

    H.-S. Kim and H.-Y. Kee, ACS Nano 10(1), 1378 (2015).

  263. Ab-initio study of the segregation and electronic properties of neutral and charged B and P dopants in Si and Si/SiO2 nanowires

    B. Schoeters, O. Leenaerts, G. Pourtois, and B. Partoens, J. Appl Phys. 118, 104306 (2015).

  264. A Green’s-Function Approach to Exchange Spin Coupling As a New Tool for Quantum Chemistry

    T. Steenbock, J. Tasche, A.I. Lichtenstein, and C. Herrmann, J. Chem. Theory Comput. 11, 5651 (2015).

  265. Electron transport properties of sub-3-nm diameter copper nanowires

    S.L.T. Jones, A. Sanchez-Soares, J.J. Plombon, A.P. Kaushik, R.E. Nagle, J.S. Clarke, and J.C. Greer, Phys. Rev. B 92, 115413 (2015).

  266. Electronic and transport properties of noncollinear magnetic monatomic Mn chains: Fano resonances in the superlattice of noncollinear magnetic barriers and magnetic anisotropic bands

    C.J. Dai, X.H. Yan, Y. Xiao, Y.D. Guo, J. Mag. Mag. Mat. 379, 167 (2015).

  267. Enhanced thermoelectric performance of amorphous Nb based oxynitrides

    D. Music, R.W. Geyer, and M. Hans, Physica B: Condensed Matter 479, 96 (2015).

  268. Anomalous twisting strength of tilt grain boundaries in armchair graphene nanoribbons

    X. Liu, F. Wang, and H. Wu, Phys. Chem. Chem. Phys. 17, 31911 (2015).

  269. Synthesis of Low-Density, Carbon-Doped, Porous Hexagonal Boron Nitride Solids

    C. Gautam et al., ACS Nano 9, 12088 (2015).

  270. Strained semimetallic and semiconducting SnNW

    L. Ansari, G. Fagas, and J.C. Greer, Proceedings of the 15th IEEE Inter. Conf. Nanotech., 774 (2015).

  271. The role of neutral point defects in carrier mobility degradation in bulk 4H-SiC and at 4H-SiC/SiO2 interface: First-principles investigation using Green's functions

    I. Iskandarova, K. Khromov, A. Knizhnik, and B. Potapkin, J. Appl. Phys. 117, 175703 (2015).

  272. Weyl Semimetal Phase in Noncentrosymmetric Transition-Metal Monophosphides

    H. Weng, C. Fang, Z. Fang, B.A. Bernevig, and X. Dai, Phys. Rev. X 5, 0211029 (2015).

  273. The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

    A. Rastkar, B. Ghavami, J. Jahanbin, S. Afshari, and M. Yaghoobi, Journal of Computational Electronics, 14(2), 619 (2015).

  274. Molecular Dynamics Simulation of the Adsorption of Histidine on Graphene

    S. J. Rodriguez, L. Makinistian, and E. A. Albanesi, IFMBE Proceedings 49, 140 (2015).

  275. Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

    H. T. Larijani, M. D. Ganji, and M. Jahanshahi, RSC Adv., 5, 165303 (2015).

  276. Low-strain Si/O superlattices with tunable electronic properties: Ab initio calculations

    K. Nishio, A.K.A. Lu, and G. Pourtois, Phys. Rev. B 91, 165303 (2015).

  277. Discovery of a Weyl fermion semimetal and topological Fermi arcs

    S.-Y. Xu et al., Science 349, aaa9297 (2015).

  278. Sr2Ir1−xRhxO4(x < 0.5): An inhomogeneous jeff = 1/2 Hubbard system

    S. Chikara et al., PHYSICAL REVIEW B, 92, 081114 (2015).

  279. Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide

    S.-Y. Xu et al., Nature Physics 11, 748 (2015).

  280. Experimental discovery of a topological Weyl semimetal state in TaP

    S.-Y. Xu et al., Science Advances 1, e1501092 (2015).

  281. Large-gap two-dimensional topological insulator in oxygen functionalized MXene

    H. Weng, A. Ranjbar, Y. Liang, Z. Song, M. Khazaei, S. Yunoki, M. Arai, Y. Kawazoe, Z. Fang, and Xi Dai, Phys. Rev. B 92, 075436 (2015).

  282. Two-dimensional oxide topological insulator with iron-pnictide superconductor LiFeAs structure

    Q. Xu, Z. Song, S. Nie, H. Weng, Z. Fang, and X. Dai, Phys. Rev. B 92, 205310 (2015).

  283. Hierarchical spin-orbital polarization of a giant Rashba system

    L. Bawden et al., Science Advances 1, e1500495 (2015).

  284. Inelastic decay of electrons in Shockley-type metal-organic interface states

    S.S. Tsirkin, N.L. Zaitsev, I.A. Nechaev, R. Tonner, U. Hofer, and E.V. Chulkov, Phys. Rev. B 92, 235434 (2015).

  285. Fermi surface interconnectivity and topology in Weyl fermion semimetals TaAs, TaP, NbAs, and NbP

    C.-C. Lee et al., Phys. Rev. B 92, 235104 (2015).

  286. Tunneling conductance of telescopic contacts between graphene layers with and without dielectric spacer

    I.V. Lebedeva et al., Comp. Mat. Sci. 109, 240 (2015).

  287. Adsorption and interaction of hydrogen and oxygen on the surface of separate crystalline gold nanoparticles

    M.V. Grishin, A.K. Gatin, N.V. Dokhlikova, A.A. Kirsankin, A.I. Kulak, S.A. Nikolaev, B.R. Shub, Kinetics and Catalysis 56, 532 (2015).

  288. Magnetic orders proximal to the Kitaev limit in frustrated triangular systems: Application to Ba3IrTi2O9

    A. Catuneanu, J.G. Rau, H.-S. Kim, and H.-Y. Kee, Phys. Rev. B 92, 165108 (2015).

  289. Dual-Random-Sphere-Packing Structure of Liquid and Amorphous Li2O

    K. Nishio, T. Miyazaki, and H. Nakamura, Transactions of the Materials Research Society of Japan 40, 141 (2015).

  290. Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams

    D. Chakravarty et al., Advanced Materials 27, 4534 (2015).

  291. External and Internal Influences in Silicene Monolayer

    M. Syaputra, S.A. Wella, A. Purqon, and Suprijadi, Advanced Materials Research 1112, 133 (2015).

  292. Chemical Vapor Deposition of Monolayer Rhenium Disulfide (ReS2)

    K. Keyshar et al., Advanced Materials 27, 4640 (2015).

  293. Atomistic growth phenomena of reactively sputtered RuO2 and MnO2 thin films

    D. Music, P. Bliem, R.dW. Geyer, and J.M. Schneider, J. Appl. Phys. 118, 015302 (2015).

  294. High-resolution angle-resolved photoemission investigation of potassium and phosphate tungsten bronzes

    S. Paul, S. Kumari, and S. Raj, J. Electron Spectroscopy and Related Phenomena 208, 67 (2015).

  295. Persistent spin helix on a wurtzite ZnO(101-0) surface: First-principles density-functional study

    M.A.U. Absor, F. Ishii, H. Kotaka, and M. Saito, Appl. Phys. Express 8, 073006 (2015).

  296. Amorphous-crystalline transition in thermoelectric NbO2

    D. Music, Y.-T. Chen, P. Bliem, and R.W. Geyer, J. Phys. D: Applied Physics 48, 275301 (2015).

  297. Structural and Electronic Properties of Hydrogen-Passivated Silicon Quantum Dots: Density Functional Calculations

    M.M. Anas, A.P. Othman, and G. Gopir, Advanced Materials Research 1107, 571 (2015).

  298. Ab Initio Study on Oxygen Doping of (5,4), (6,4), (6,5), and (8,6) Carbon Nanotubes

    M. Ohfuchi, J. Phys. Chem. C 119, 13200 (2015).

  299. Ge-Si and Si-Ge core-shell nanocrystals: Theoretical study

    M.B. Javan, Thin Solid Films 589, 120 (2015).

  300. Improving the adsorption of sulfur trioxide on TiO2 anatase nanoparticles by N-doping: A DFT study

    A. Abbasi, J.J. Sardroodi, and A.R. Ebrahimzadeh, J. Theor. Comput. Chem. 14, 1550025 (2015).

  301. A Weyl Fermion semimetal with surface Fermi arcs in the transition metal monopnictide TaAs class

    S.-M. Huang et al., Nature Communications 6, 7373 (2015).

  302. Kitaev magnetism in honeycomb RuCl3 with intermediate spin-orbit coupling

    H.-S. Kim, V. Shankar V., A. Catuneanu, and H.-Y. Kee, Phys. Rev. B 91, 241110(R) (2015).

  303. Surface states of perovskite iridates AIrO3: Signatures of a topological crystalline metal with nontrivial Z2 index

    H.-S. Kim, Y. Chen, and H.-Y. Kee, Phys. Rev. B 91, 235103 (2015).

  304. DFT calculations of magnetic anisotropy energy of Ge1-xMnxTe ferromagnetic semiconductor

    A. Lusakowski, P. Boguslawski, and T. Story, J. Phys.: Condens. Matter 27, 226002 (2015).

  305. Nonequilibrium spin texture within a thin layer below the surface of current-carrying topological insulator Bi2Se3: A first-principles quantum transport study,

    P.-H. Chang, T. Markussen, S. Smidstrup, K. Stokbro, and B.K. Nikolic, Phys. Rev. B 92, 201406(R) (2015).

  306. Atomic scale onset of Al adhesion on Mo2BC

    H. Bolvardi, D. Music, and J.M. Schneider, Thin Solid Films 589, 707 (2015).

  307. Theoretical and experimental study of NbO2 nanoslice formation

    D. Music and R.W. Geyer Journal of Physics D: Applied Physics 48, 305302 (2015).

  308. Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

    P. Lou, RSC Adv. 5, 55458 (2015).

  309. First principles investigation of cluster consisting of hydrogen-helium atoms interstitially-trapped in tungsten

    A. Takayama, A.M. Ito, Y. Oda, and H. Nakamura, Journal of Nuclear Materials 463, 355 (2015).

  310. Structural, electronic and magnetic properties of small bimetallic zirconium-palladium clusters: Ab initio study

    M.B. Javan, Journal of Alloys and Compounds 643, 56 (2015).

  311. First-principles study of Rashba effect in the (LaAlO3)2/(SrTiO3)2

    M. Nishida, F. Ishii, H. Kotaka, and M. Saito, Special Issue: Proceedings of the 3rd International Conference on Molecular Simulation 41, 923 (2015).

  312. Varistor characteristics of a nano-device containing graphene and oxidised graphene: verification by DFT + NEGF

    B. Ghavami and A. Rastkar-Ebrahimzadeha, Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113, 3696 (2015).

  313. Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors

    S. Cui, H. Pu, S.A. Wells, Z. Wen, S. Mao, J. Chang, M.C. Hersam, and J.Chen, Nature Communications 6, 8632 (2015).

  314. Tug-of-war between corrugation and binding energy: revealing the formation of multiple moiré patterns on a strongly interacting graphene-metal system

    A. Martin-Recio, C. Romero-Muniz, A.J. Martinez-Galera, P. Po, R. Perez,c and J M. Gomez-Rodriguez, Nanoscale 7, 11300 (2015).

  315. Modeling of anisotropic two-dimensional materials monolayer HfS2 and phosphorene metal-oxide semiconductor field effect transistors

    J. Chang, J. Appl. Phys. 117, 214502 (2015).

  316. Negative differential conductance in chromium based nano rings

    S. Nikipar and A. Phirouznia, Journal of Computational Electronics 14, 257 (2015).

  317. The quantum transport of pyrene and its silicon-doped variant: a DFT-NEGF approach

    A. Rastkar, B. Ghavami, J. Jahanbin, S. Afshari, and M. Yaghoobi, Journal of Computational Electronics 14, 619 (2015).

  318. First-Principles Study on Cubic Pyrochlore Iridates Y2Ir2O7 and Pr2Ir2O7

    F. Ishii, Y.P. Mizuta, T. Kato, T.Ozaki, H. Weng, and S. Onoda, J. Phys. Soc. Jpn. 84, 073703 (2015).

  319. Holistic quantum design of thermoelectric niobium oxynitride

    D. Music, P. Bliem, and M. Hans, Solid State Communications 212, 5 (2015).

  320. Simulation of channel orientation dependent transport in ultra-scaled monolayer MoX2 (X = S, Se, Te) n-MOSFETs

    J. Chang, J. Phys. D: Appl. Phys. 48, 145101 (2015).

  321. Band structure of superconducting Dirac electron systems

    T. Kuraya and Y. Fuseya, J. Phys.: Conf. Ser. 603, 012025 (2015).

  322. Density functional calculation of the structural and electronic properties of germanium quantum dots

    M. M. Anas and G. Gopir, AIP Conf. Proc. 1657, 110006 (2015),

  323. Enhanced Magnetic Anisotropies of Single Transition-Metal Adatoms on a Defective MoS2 Monolayer

    W.T. Cong, Z. Tang, X.G. Zhao, and J.H. Chu, Scientific Reports 5, 9361 (2015).

  324. Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2

    O. Lehtinen, H.-P. Komsa, A. Pulkin, M.B. Whitwick, M.-W. Chen, T. Lehnert, M.J. Mohn, O.V. Yazyev, A. Kis, U. Kaiser, and A.V. Krasheninnikov, ACS Nano 9, 3274 (2015).

  325. Interplay of Spin-Orbit Interactions, Dimensionality, and Octahedral Rotations in Semimetallic SrIrO3

    Y.F. Nie, P.D.C. King, C.H. Kim, M. Uchida, H.I. Wei, B.D. Faeth, J.P. Ruf, J.P.C. Ruff, L.Xie, X.Pan, C.J. Fennie, D.G. Schlom, and K.M. Shen, Phys. Rev. Lett. 114, 016401 (2015).

  326. Electronic Transport Properties of Graphene Channel between Au Electrodes

    H. Jippo, M. Ohfuchi, S. Okada, e-J. Surf. Sci. Nanotech. 13, 54 (2015).

  327. Magnetic properties of Mg12O12 nanocage doped with transition metal atoms (Mn, Fe, Co and Ni): DFT study

    M.B. Javan, J. Magn. Magn. Mater. 385, 138 (2015).

  328. Electronic and magnetic properties of the Co2MnAl/Au interface: Relevance of the Heusler alloy termination

    L. Makinistian and E.A. Albanesi, J. Magn. Magn. Mater. 385, 133 (2015).

  329. Stiffness and toughness prediction of Co-Fe-Ta-B metallic glasses, alloyed with Y, Zr, Nb, Mo, Hf, W, C, N and O by ab initio molecular dynamics

    V. Schnabel, S. Evertz, H. Ruess, D. Music, and J.M. Schneider, J. Phys.: Condens. Matter 27, 105502 (2015).

  330. Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

    P. Lou, Phys. Chem. Chem. Phys. 17, 7949 (2015).

  331. Interaction of Al with O2 exposed Mo2BC

    H. Bolvardi, D. Music, J.M. Schneider, Appl. Sur. Science 332, 699 (2015).

  332. Effect of Si additions on thermal stability and the phase transition sequence of sputtered amorphous alumina thin films

    H. Bolvardi, M. to Baben, F. Nahif, D. Music, V. Schnabel, K.P. Shaha, S. Mraz, J. Bednarcik, J. Michalikova, and J.M. Schneider, J. Appl. Phys. 117, 025302 (2015).

  333. First-principles study of chemical-edge-doping effect on transport properties of armchair-edge graphene nanoribbons

    Y. Nishida, T. Yoshida, F. Aiga, Y. Yamazaki, H. Miyazaki, A. Kajita, and T. Sakai, Jpn. J. Appl. Phys. 54, 015101 (2015).

  334. Spin-Dependent Transport and Optical Properties of Transparent Half-Metallic g-C4N3 Films

    A. Hashmi, M.U. Farooq, T. Hu, and J. Hong, J. Phys. Chem. C 119, 1859 (2015).

  335. Electronic, magnetic, and spin-polarized transport properties of hybrid graphene/boron-nitride nanoribbons having 5-8-5 line defects at the heterojunction

    T.N. Lan, L.B. Ho, and T.H. Hai, physica status solidi (b) 252, 573 (2015).

  336. Theoretical study of phosphorene tunneling field effect transistors

    J. Chang and C. Hobbs, Appl. Phys. Lett. 106, 083509 (2015).

  337. Electronic properties of beta-graphyne bilayers

    A. Leon and M. Pacheco, Chem. Phys. Lett. 620, 67 (2015).

  338. Electronic transport properties of linear nC20 (n<=5) oligomers: Theoretical investigation

    M.B. Javan, Physica E 67, 135 (2015).

  339. Negative differential conductance in chromium based nano rings

    S. Nikipar and A. Phirouznia, J. Comput. Electron 14, 257 (2015).

  340. Anomalous satellite inductive peaks in alternating current response of defective carbon nanotubes

    D. Hirai, T. Yamamoto, and S. Watanabe, J. Appl. Phys. 115, 174312 (2014).

  341. Organoboron nanoparticles: synthesis, structures, and some physicochemical properties

    A. K. Gatin, M. V. Grishin, N. N. Kolchenko, V. G. Slutskii, V. A. Kharitonov, B. R. Shub, Russian Chemical Bulletin 63, 1815 (2014).

  342. Experimental and ab initio investigations on textured Li-Mn-O spinel thin film cathodes

    Thin Solid Films 572, 208 (2014).

  343. Vacancy formation on C60/Pt (111): unraveling the complex atomistic mechanism

    A.L. Pinardi, G. Biddau, K. van De Ruit, G. Otero-Irurueta1, S. Gardonio, S. Lizzit, R. Schennach, C.F.J. Flipse, M. F. Lopez, J. Mendez, R. Perez, and J.A. Martin-Gago, Nanotechnology 25, 385602 (2014).

  344. Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone

    C.-C. Lee, A. Fleurence, Y. Yamada-Takamura, T. Ozaki, and R. Friedlein, Phys. Rev. B 90, 075422 (2014).

  345. Avoiding critical-point phonon instabilities in two-dimensional materials: The origin of the stripe formation in epitaxial silicene

    C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 241402(R) (2014).

  346. Origin of temperature-induced low friction of sputtered Si-containing amorphous carbon coatings

    O. Jantschner, S.K. Field, D. Holec, A. Fian, D. Music, J.M. Schneider, K. Zorn, C. Mitterer, Acta Materialia 82, 437 (2014).

  347. Diverse forms of bonding in two-dimensional Si allotropes: Nematic orbitals in the MoS2 structure

    F. Gimbert, C.-C. Lee, R. Friedlein, A. Fleurence, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 165423 (2014).

  348. First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defect

    G. Yu , M. Zhu, and Y. Zheng, J. Mater. Chem. C 2, 9767 (2014).

  349. Effect of structure on electronic properties of the iron-carbon nanotube interface

    S.L.T. Jones, G. Greene-Diniz, M. Haverty, S. Shankar, J.C. Greer, Chem. Phys. Lett. 615, 11 (2014).

  350. Direct observation of ferromagnetism in grain boundary phase of Nd-Fe-B sintered magnet using soft x-ray magnetic circular dichroism

    T. Nakamura, A. Yasui, Y. Kotani, T. Fukagawa, T. Nishiuchi, H. Iwai, T. Akiya, T. Ohkubo, Y. Gohda, K. Hono, and S. Hirosawa, Appl. Phys. Lett. 105 , 202404 (2014).

  351. High-performance thermoelectric minerals: Colusites Cu26V2M6S32 (M=Ge, Sn)

    K. Suekuni, F.S. Kim, H. Nishiate, M. Ohta, H.I. Tanaka, and T. Takabatake, Appl. Phys. Lett. 105, 132107 (2014).

  352. Surface passivation effects on the electronic and optical properties of 3C-SiC nanocrystals

    M.B. Javan, Physica B: Cond. Matt. 456, 321 (2014).

  353. Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential

    A. Thatribud and T. Pengpan, Phys. Rev. B 90, 115150 (2014).

  354. First-principles study of surface states in topological insulators Bi2Te3 and Bi2Se3: film thickness dependence

    T. Kato, H. Kotaka, and F. Ishii, Molecular Simulation, 41, 10 (2014).

  355. Temperature-Induced Short-Range Order Changes in Co67B33 Glassy Thin Films and Elastic Limit Implications

    V. Schnabel, J. Bednarcik, D. Music, T. Pazur, C. Hostert, and J.M. Schneider, Materials Research Letters, 3(2), 82 (2014).

  356. Quantum molecular dynamics simulations of liquid benzene using orbital optimization

    N. Ileri and L.E. Fried, Theoretical Chemistry Accounts 133, 1575 (2014).

  357. Transport spectroscopy of coupled donors in silicon nano-transistors

    D. Moraru, A. Samanta, L.T. Anh, T. Mizuno, H. Mizuta, and M. Tabe, Scientific Reports 4, 6219 (2014).

  358. A statistical thermodynamics model for monolayer gas adsorption on graphene-based materials: implications for gas sensing applications

    H.H. Pu, S.H. Rhim, M. Gajdardziksa-Josifovska, C.J. Hirschmugl, M. Weinert, and J.H. Chen, RSC Adv. 4, 47481 (2014).

  359. Spintronic and electronic properties of a positively charged NBVN center in hexagonal boron nitride monolayer

    Y.G. Zhang, G.D. Cheng, W. Peng, and Z. Tang, Computational Materials Science 95, 316 (2014).

  360. First-principles study of quantum-transport properties of Fe/Fe2VAl/Fe trilayers: Design for confined k-space current-perpendicular-to-plane giant-magnetoresistance

    S. Yabuuchi and I. Kitagawa, Jpn. J. Appl. Phys. 53 093004 (2014).

  361. The impacts of electronic state hybridization on the binding energy of single phosphorus donor electrons in extremely downscaled silicon nanostructures

    L.T. Anh, D. Moraru, M. Manoharan, M. Tabe, and H. Mizuta, J. Appl. Phys. 116, 063705 (2014).

  362. On magnon mediated Cooper pair formation in ferromagnetic superconductors

    R. Kar, T. Goswami, B.C. Paul, and A. Misra, AIP Advances 4, 087126 (2014).

  363. Effects of Easy Hybrid Parallelization with CUDA for OpenMX

    J.-H. Parq, E. Sevre, and S.-M. Lee, Int. J. of Comp. Appl. 98, 20 (2014).

  364. A neutral oxygen-vacancy center in diamond: A plausible qubit candidate and its spintronic and electronic properties

    Y.G. Zhang, Z. Tang, X.G. Zhao, G.D. Cheng, Y.Tu, W.T.Cong, W. Peng, Z.Q. Zhu, and J.H. Chu, Appl. Phys. Lett. 105, 052107 (2014).

  365. Competing magnetism in pi-electrons in graphene with a single carbon vacancy

    C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 90, 014401 (2014).

  366. First-Principles Study on Migration of Vacancy in Tungsten

    Y. Oda, A.M. Ito, A. Takayama, and H. Nakamura, Plasma and Fusion Research 9, 3401117 (2014).

  367. Ultrasensitive Chemical Sensing through Facile Tuning Defects and Functional Groups in Reduced Graphene Oxide

    S. Cui, H. Pu, E.C. Mattson, Z. Wen, J. Chang, Y. Hou, C.J. Hirschmug, and J. Chen, Anal. Chem. 86, 7516 (2014).

  368. Stopping cross sections of TiO2 for H and He ions

    S.P. Limandri, R.C. Fadanelli, M. Behar, L.C.C.M. Nagamine, J.M. Fernandez-Varea, I. Abril, R. Garcia-Molina, C.C. Montanari, J.C. Aguiar, D. Mitnik, J.E. Miraglia, N.R. Arista, Eur. Phys. J. D 68, 194 (2014).

  369. Sputtered Si-containing low-friction carbon coatings for elevated temperatures

    O. Jantschner, S.K. Field, D. Music, V.L. Terziyska, J.M. Schneider, F. Munnik, K. Zorn, C. Mitterer, Tribology International 77, 15 (2014).

  370. Magnetism-Driven Electric Polarization of Multiferroic Quasi-One-Dimensional Ca3CoMnO6: First-Principles Study Using Density Functional Theory

    M. Nishida, F. Ishii, and M. Saito, J. Phys. Soc. Jpn. 83, 124711 (2014).

  371. A method of orbital analysis for large-scale first-principles simulations

    T. Ohwaki, M. Otani, and T. Ozaki, J. Chem. Phys. 140, 244105 (2014).

  372. Strain effects on the magnetic anisotropy of Y2Fe14B examined by first-principles calculations

    Z. Torbatian, T. Ozaki, S. Tsuneyuki, and Y. Gohda, Appl. Phys. Lett. 104, 242403 (2014).

  373. Force and magnetic field sensor based on measurement of tunneling conductance between ends of coaxial carbon nanotubes

    A.M. Popov, I.V. Lebedeva, A.A. Knizhnik, Y.E. Lozovik, N.A. Poklonski, A.I. Siahlo, S.A. Vyrkof, and S.V. Ratkevich, Comput. Mater. Sci. 92, 84 (2014).

  374. The First principle calculation of bulk modulus and Young's modulus for amorphous carbon material

    A.M. Ito, A. Takayama, Y. Oda, and H. Nakamura, J. Phys.: Conf. Ser. 518, 012011 (2014).

  375. Quantum spin Hall effect on germanene nanorod embedded in completely hydrogenated germanene

    L. Seixas, J.E. Padilha, and A. Fazzio, Phys. Rev. B 89, 195403 (2014).

  376. Tunable Rashba effect on strained ZnO: First-principles density-functional study

    M.A.U. Absor, H. Kotaka, F. Ishii, and M. Saito, Appl. Phys. Express 7, 053002 (2014).

  377. Spin-orbital entangled molecular jeff states in lacunar spinel compounds

    H.-S. Kim, J. Im, M.J. Han, and H. Jin, Nature Commun. 5, 3988 (2014).

  378. First-principles study of carrier-induced ferromagnetism in bilayer and multilayer zigzag graphene nanoribbons

    K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Lett. 104, 143111 (2014).

  379. Systematic study of electronic and magnetic properties for Cu12-xTMxSb4S13 (TM= Mn, Fe, Co, Ni, and Zn) tetrahedrite

    K. Suekuni, Y. Tomizawa, T. Ozaki, and M. Koyano, J. Appl. Phys. 115, 143702 (2014).

  380. Molecular dynamics simulation of a helium bubble bursting on tungsten surfaces

    A.M. Ito, Y. Yoshimoto, S. Saito, A. Takayama, and H. Nakamura, Phys. Scr. 2014, 014062 (2014).

  381. Electronic band structure and Fermi surfaces of the quasi-two-dimensional monophosphate tungsten bronze, P4W12O44

    S. Paul, A. Ghosh, T. Sato, D.D. Sarma, T. Takahashi, E. Wang, M. Greenblatt, and S. Raj, EPL 105, 47003 (2014).

  382. Small cobalt clusters encapsulated inside Si30C30 nanocages: electronic and magnetic properties

    M.B. Javan, J. Molecular Modeling 20, 2145 (2014).

  383. Electronic structure and magnetic properties of iridate superlattice SrIrO3/SrTiO3

    K.-H. Kim, H.-S. Kim, and M.J. Han, J. Phys.: Condens. Matter 26, 185501 (2014).

  384. A new kind of edge-modified spin semiconductor in graphene nanoribbons

    P. Lou, J. Phys. Chem. C 118, 4475 (2014).

  385. Graphene defects as active catalytic sites that are superior to platinum catalysts in electrochemical nitrate reduction

    K. Kamiya, K. Hashimoto, and S. Nakanishi, Chem. Electro. Chem. 1, 858 (2014).

  386. Spin-orbit interaction effects in the electronic structure of B20-type CoSi: First-principles density functional study

    F. Ishii, H. Kotaka, and T. Onishi, JPS Conf. Proc. 3 , 016019 (2014).

  387. Fullerene-like Si60C60 nanocage: Hydrogen storage capacity

    M.B. Javan, Curr. Appl. Phys. 14, 484-490 (2014).

  388. Structural stability, elastic and electronic properties of zincblende (GaN)1/(ZnO)1 superlattice: Modified Becke-Johnson exchange potential

    M.R. Boufatah and A.E. Merad, Mater. Sci. Semicond. Process. 19, 179-185 (2014).

  389. Semiconductor with intrinsic spin: a hybrid structure of zigzag edge graphene nanoribbon/single-walled carbon nanotube

    P. Lou, Phys. Status Solidi RRL, 8, 187-190 (2014).

  390. Ballistic performance comparison of monolayer transition metal dichalcogenide MX2 (M = Mo, W; X = S, Se, Te) metal-oxide-semiconductor field effect transistors

    J. Chang, L.F. Register, and S.K. Banerjee, J. Appl. Phys. 115, 084506 (2014).

  391. Nature and evolution of the band-edge states in MoS2: From monolayer to bulk

    J.E. Padilha, H. Peelaers, A. Janotti, and C.G. Van de Walle, Phys. Rev. B 90, 205420 (2014).

  392. Transition-metal pentatelluride ZrTe5 and HfTe5 : A paradigm for large-gap quantum spin hall insulators

    H. Weng, X. Dai, and Z. Fang, Phys. Rev. X 4, 011002 (2014).

  393. Data mining for materials design: A computational study of single molecule magnet

    H.C. Dam, T.L. Pham, T.B. Ho, A.T. Nguyen, and V.C. Nguyen, J. Chem. Phys. 140, 044101 (9 pages) (2014).

  394. Kondo effect of a cobalt adatom on a zigzag graphene nanoribbon

    D. Krychowski, J. Kaczkowski, and S. Lipinski, Phys. Rev. B 89, 035424 (20 pages) (2014).

  395. Divacancies in carbon nanotubes and their influence on electron scattering

    G. Greene-Diniz, S.L.T. Jones, G. Fagas, M. Haverty, C.M. Lacambra, S. Shankar, and J.C. Greer, J. Phys.: Condens. Matter 26, 045303 (2014).

  396. Microscopic origin of the pi states in epitaxial silicene

    A. Fleurence, Y. Yoshida, C.-C. Lee, T. Ozaki, Y. Yamada-Takamura, and Y. Hasegawa, Appl. Phys. Lett. 104, 021605 (4 pages) (2014).

  397. A three-dimensional domain decomposition method for large-scale DFT electronic structure calculations

    T.V.T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 777-789 (2014).

  398. A decomposition method with minimum communication amount for parallelization of multi-dimensional FFTs

    T.V.T. Duy and T. Ozaki, Comput. Phys. Commun. 185, 153-164 (2014).

  399. Temporal evolution of oxygen chemisorption on TiAlN

    C. Kunze, D. Music, M. T. Baben, J. M. Schneider, and G. Grundmeier, Appl. Surf. Sci. 290, 504-508 (2014).

  400. First-principles electronic transport calculations of graphene nanoribbons on SiO2/Si

    H. Jippo, T. Ozaki, and M. Ohfuchi, Appl. Phys. Express 7, 025101 (4 pages) (2014).

  401. Point defect-induced transport bandgap widening in the downscaled armchair graphene nanoribbon device

    M. Manoharan and H. Mizuta, Carbon 64, 416-423 (2013).

  402. Atomistic full-band simulations of monolayer MoS2 transistors

    JW. Chang, L.F. Register, and S.K. Banerjee, Appl. Phys. Lett. 103, 223509 (4 pages) (2013).

  403. Quantum spin Hall effect in a disordered hexagonal SixGe1-x alloy

    J.E. Padilha, L. Seixas, R.B. Pontes, A.J.R. Silva, and A. Fazzio, Phys. Rev. B 88, 201106(R) (5 pages) (2013).

  404. First Principle-Based Analysis of Single-Walled Carbon Nanotube and Silicon Nanowire Junctionless Transistors

    L. Ansari, B. Feldman, G. Fagas, C.M. Lacambra, M.G. Haverty, K.J. Kuhn, S. Shankar, and J.C. Greer, IEEE Trans. Nanotechnol. 12, 1075-1081 (2013).

  405. Understanding Scanning Tunneling Microscopy Contrast Mechanisms on Metal Oxides: A Case Study

    H. Monig, M. Todorovic, M.Z. Baykara, T.C. Schwendemann, L. Rodrigo, E.I. Altman, R. Perez, and U.D. Schwarz, ACS Nano, 7, 10233-10244 (2013).

  406. Formation of contacts between doped carbon nanotubes and aluminum electrodes

    S.L.T. Jones and J.C. Greer, J. Appl. Phys. 114, 153709 (8 pages) (2013).

  407. Universal Medium-Range Order of Amorphous Metal Oxides

    K. Nishio, T. Miyazaki, and H. Nakamura, Phys. Rev. Lett. 111, 155502 (4 pages) (2013).

  408. First-principles study on competing phases of silicene: Effect of substrate and strain

    C.-C. Lee, A. Fleurence, R. Friedlein, Y. Yamada-Takamura, and T. Ozaki, Phys. Rev. B 88, 165404 (10 pages) (2013).

  409. Experimental Compton profiles of Be, Al and Ti and comparisons to generalized gradient approximation calculations

    J.C. Aguiar, H.O. Di Rocco, and D. Mitnik, J. Phys. Chem. Solids 74, 1341-1348 (2013).

  410. Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

    B. Schoeters, E.C. Neyts, U. Khalilov, G. Pourtois, and B. Partoens, Phys. Chem. Chem. Phys. 15, 15091-15097 (2013).

  411. Bonding and elastic properties of amorphous AlYB14

    D. Music, F. Hensling, T. Pazur, J. Bednarcik, M. Hans, V. Schnabel, C. Hostert, and J.M. Schneider, Solid State Commun. 169, 6-9 (2013).

  412. Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages

    M.B. Javan and M.D. Ganji, Curr. Appl. Phys. 13, 1525-1531 (2013).

  413. Mixing between J(eff)=1/2 and 3/2 orbitals in Na2IrO3: A spectroscopic and density functional calculation study

    C.H. Sohn, H.-S. Kim, T.F. Qi, D.W. Jeong, H.J. Park, H.K. Yoo, H.H. Kim, J.-Y. Kim, T.D. Kang, D.-Y. Cho, G. Cao, J. Yu, S.J. Moon, and T.W. Noh, Phys. Rev. B 88, 085125 (5 pages) (2013).

  414. Unfolding method for first-principles LCAO electronic structure calculations

    C.-C. Lee, Y. Yamada-Takamura, and T. Ozaki, J. Phys.: Condens. Matter 25, 345501 (9 pages) (2013).

  415. Electronic properties of carbon nanotubes partially unzipped by oxygenation or fluorination

    G. Kim, H.J. Lee, and Y.K. Kwon, Solid State Commun. 167, 27-30 (2013).

  416. A paramagnetic neutral VAlON center in wurtzite AlN for spin qubit application

    Y. Tu, Z. Tang, X.G. Zhao, Y. Chen, Z.Q. Zhu, J.H. Chu, and J.C. Fang, Appl. Phys. Lett. 103, 072103 (4 pages) (2013).

  417. Electronic structure and adsorption property of doped metal clusters

    N.N. Kolchenko and N.A. Chernyshev, Nanotechnol. Russ. 8, 445-451 (2013).

  418. Ab initio study of Ti0.5Al0.5N(001)- residual and environmental gas interactions

    D. Music and J.M. Schneider, New J. Phys. 15, 073004 (11 pages) (2013).

  419. Nonmagnetic impurity chemistry substitution effects in zigzag silicon carbide nanoribbons

    P. Lou, Phys. Status Solidi B 250, 1265-1277 (2013).

  420. Geometric and electronic properties of porphyrin molecules on Au(111) and NaCl surfaces

    S.H. Kim, H.G. Jeong, S.J. Lim, U.D. Ham, Y.J. Song, J. Yu, and Y. Kuk, Surf. Sci. 613, 54-57 (4 pages) (2013).

  421. Superconductivity in Topological Insulator Sb2Te3 Induced by Pressure

    J. Zhu, J.L. Zhang, P.P. Kong, S.J. Zhang, X.H. Yu, J.L. Zhu, Q.Q. Liu, X. Li, R.C. Yu, R. Ahuja, W.G. Yang, G.Y. Shen, H.K. Mao, H.M. Weng, X. Dai, Z. Fang, Y.S. Zhao, and C.Q. Jin, Scientific Reports 3, 2016 (6 pages) (2013).

  422. Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

    L. Makinistian and E.A. Albanesi, Appl. Phys. A 111, 923-927 (5 pages) (2013).

  423. Observing Atomic Collapse Resonances in Artificial Nuclei on Graphene

    Y. Wang, D. Wong, A.V. Shytov, V.W. Brar, S. Choi, Q. Wu, H. Tsai, W. Regan, A. Zettl, R.K. Kawakami, S.G. Louie, L.S. Levitov, M.F. Crommie, Science 340, 6133 (734-737) (2013).

  424. Transport properties and electrical device characteristics with the TiMeS computational platform: Application in silicon nanowires

    D. Sharma, L. Ansari, B. Feldman, M. Iakovidis, J.C. Greer, and G. Fagas J. Appl. Phys. 113, 203708 (8 pages) (2013).

  425. Semi-Metal Nanowire Transistors from First Principle Calculations

    L. Ansari, G. Fagas, and J.C. Greer, ECS Trans. 53, 259-267 (2013).

  426. Collinear and noncollinear spin ground state of wurtzite CoO

    M.J. Han, H.S. Kim, D.G. Kim, and J. Yu, Phys. Rev. B 87, 184432 (5 pages) (2013).

  427. First-principles study of edge-modified armchair graphene nanoribbons

    H. Jippo and M. Ohfuchi, J. Appl. Phys. 113, 183715 (6pages) (2013).

  428. Strain-induced topological insulator phase and effective magnetic interactions in Li2IrO3

    H.S. Kim, C.H. Kim, H. Jeong, H. Jin, and J. Yu, Phys. Rev. B 87, 165117 (10 pages) (2013).

  429. First-principles study of interface structure and energy of Fe/NbC

    H. Sawada, S. Taniguchi, K. Kawakami, and T. Ozaki, Modelling Simul. Mater. Sci. Eng. 21, 045012 (12 pages) (2013).

  430. Atom-specific forces and defect identification on surface-oxidized Cu(100) with combined 3D-AFM and STM measurements

    M.Z. Baykara, M. Todorovic, H. Monig, T.C. Schwendemann, O. Unverdi, L. Rodrigo, E.I. Altman, R. Perez, and U.D. Schwarz, Phys. Rev. B 87,155414 (9 pages) (2013).

  431. Effects of edge hydrogenation in zigzag silicon carbide nanoribbons: stability, electronic and magnetic properties, as well as spin transport property

    P. Lou, J. Mater. Chem. C 1, 2996-3003 (2013).

  432. Stair Magnetism: Distinct Magnetic States of Co5C5 Carbide Isomers

    A. Kuznetsov, J. Mod. Phys. 4, 438-441 (2013).

  433. Magnetism of Co13-Filled Carbon Nanotubes of Diverse Chiral Symmetry

    A. Kuznetsov, J. Mod. Phys. 4, 418-421 (2013).

  434. Rashba Effect on the Structure of the Bi One-Bilayer Film: Fully Relativistic First-Principles Calculation

    H. Kotaka, F. Ishii, and M. Saito, Jpn. J. Appl. Phys. 52, 035204 (5 pages) (2013).

  435. Large Seebeck Coefficients of Fe2TiSn and Fe2TiSi: First-Principles Study

    S. Yabuuchi, M. Okamoto, A. Nishide, Y. Kurosaki, and J. Hayakawa, Appl. Phys. Express 6, 025504 (3 pages) (2013).

  436. Synthesis and magnetic characterization of a cubane-type Mn4 cluster, housed in a sterically hindered carboxylate ligand pocket

    D. Sivanesan, K. Son, H.-J. Lee, K.T. Park, Z. Jang, B.-J. Suh, and S. Yoon, Polyhedron 50, 339-344 (2013).

  437. Structural, electronic and magnetic properties of C59Ir, C58Ir2, and C69Ir heterofullerene nano-cages: first principles study

    M.B. Javan and S. Ebrahimi, Appl. Phys. A: Mater. Sci. Process. DOI 10.1007/s00339-013-7606-6, (8 pages) (2013).

  438. Crystal-Field Splitting and Correlation Effect on the Electronic Structure of A2IrO3

    H. Gretarsson, J. P. Clancy, X. Liu, J. P. Hill, Emil Bozin, Yogesh Singh, S. Manni, P. Gegenwart, J. Kim, A. H. Said, D. Casa, T. Gog, M. H. Upton, H.-S. Kim, J. Yu, Vamshi M. Katukuri, L. Hozoi, J. van den Brink, and Y.-J. Kim, Phys. Rev. Lett. 110, 076402 (2013).

  439. Gas Doping on the Topological Insulator Bi2Se3 Surface

    M. Koleini, T. Frauenheim, and B. Yan, Phys. Rev. Lett. 110, 016403 (5 pages) (2013).

  440. First-Principles Study of Multiterminal Quantum Interference Controlled Molecular Devices

    Y. Okuno and T. Ozaki, J. Phys. Chem. C 117, (10 pages) (2013).

  441. Formation and Classification of Amorphous Carbon by Molecular Dynamics Simulation

    A.M. Ito, A. Takayama, S. Saito, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL04 (7 pages) (2013).

  442. First-Principles Investigation on Trapping of Multiple Helium Atoms within a Tungsten Monovacancy

    A. Takayama, A.M. Ito, S. Saito, N. Ohno, and H. Nakamura, Jpn. J. Appl. Phys. 52, 01AL03 (4 pages) (2013).

  443. Topological insulator Bi2Se3 thin films as an alternative channel material in metal-oxide-semiconductor field-effect transistors

    J. Chang, L.F. Register, and S.K. Banerjee, J. Appl. Phys. 112, 124511 (6 pages) (2012).

  444. First principles study of the electronic and optical properties of GaAs nanoparticles under the influence of external uniform electric field

    M.B. Javan, Phys. Lett. A 376, 45 (7 pages) (2012).

  445. Atomic basis sets for first-principles studies of Si nanowires

    D. Sharma, H.H. Arefi, and G. Fagas, Comput. Theor. Chem. 991, 32-39 (2012).

  446. Floating Electron States in Covalent Semiconductors

    Y. Matsushita, S. Furuya, and A. Oshiyama, Phys. Rev. Lett. 108, 246404 (5 pages) (2012).

  447. Experimental Evidence for Epitaxial Silicene on Diboride Thin Films

    A. Fleurence, R. Friedlein, T. Ozaki, H. Kawai, Y. Wang, and Y. Yamada-Takamura, Phys. Rev. Lett. 108, 245501 (5 pages) (2012).

  448. Atomic scale dynamics of ultrasmall germanium clusters

    S. Bals, S. Van Aert, C.P. Romero, K. Lauwaet, M.J. Van Bael, B. Schoeters, B. Partoens, E. Yucelen, P. Lievens, and G. Van Tendeloo, Nat. Commun. 3, 897 (6 pages) (2012).

  449. Spin and orbital angular momentum structure of Cu(111) and Au(111) surface states

    B. Kim, C.-H. Kim, P.-J. Kim, W.-S. Jung, Y.-K. Kim, Y.-Y. Koh, M. Arita, K. Shimada, H. Namatame, M. Taniguchi, J. Yu, and C. Kim, Phys. Rev. B 85, 195402 (6 pages) (2012).

  450. Orbital Rashba effect and its detection by circular dichroism angle-resolved photoemission spectroscopy

    J.-H. Park, C.-H. Kim, J.-W. Rhim, and J.-H. Han, Phys. Rev. B 85, 195401 (9 pages) (2012).

  451. Spin-moment formation and reduced orbital polarization in LaNiO3/LaAlO3 superlattice: LDA plus U study

    M.J. Han and M. van Veenendaal, Phys. Rev. B 85, 195102 (5 pages) (2012).

  452. Density, elastic and magnetic properties of Co-Fe-Ta-Si metallic glasses by theory and experiment

    C. Hostert, D. Music, V. Kapaklis, B. Hjorvarsson, and J.M. Schneider, Scripta Mater. 66, 765-768 (2012).

  453. A Proposed Confinement Modulated Gap Nanowire Transistor Based on a Metal (Tin)

    L. Ansari, G. Fagas, J.-P. Colinge, and J.C. Greer, Nano Lett. 12, 2222-2227 (2012).

  454. Large-scale first-principles molecular dynamics for electrochemical systems with O(N) methods

    T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (9 pages) (2012).

  455. Unusual Non-magnetic Metallic State in Narrow Silicon Carbon Nanoribbons by Electron or Hole Doping

    P. Lou and J.-Y. Lee, Bull. Korean Chem. Soc. 33, 763-769 (2012).

  456. Topological Quantum Phase Transition in 5d Transition Metal Oxide Na2IrO3

    C.-H. Kim, H.-S. Kim, H. Jeong, H. Jin, and J. Yu, Phys. Rev. Lett. 108, 106401 (5 pages) (2012).

  457. Transformation of the Ag(111) surface state due to molecule-surface interaction with ordered organic molecular monolayers

    N.L. Zaitsev, I.A. Nechaev, P.M. Echenique, and E.V. Chulkov, Phys. Rev. B 85, 115301 (8 pages) (2012).

  458. Magnetic properties of endohedral complexes Co-5@C-n depending upon the size and symmetry of fullerenes as well as orientation of cobalt cluster

    A. Kuznetsov, Comput. Mater. Sci. 54, 204-207 (2012).

  459. Edge States of Bi Nanoribbons on Bi Substrates: First-Principles Density Functional Study

    H. Kotaka, F. Ishii, M. Saito, T. Nagao, and S. Yaginuma, Jpn. J. Appl. Phys. 51, 025201 (4 pages) (2012).

  460. From Carbides to Co5 and Co13 Metallofullerenes: First-Principles Study and Design

    A. Kuznetsov, Am. J. Biomed. Eng. 2, 32-38 (2012).

  461. Structural phase transition of graphene caused by GaN epitaxy

    Y. Gohda and S. Tsuneyuki, Appl. Phys. Lett.100, 053111 (4 pages) (2012).

  462. First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes

    G. Kim,, J. Park, and S. Hong, Chem. Phys. Lett. 522, 79-82 (2012).

  463. Role of RuO3 for the formation of RuO2 nanorods

    D. Music, J. Breunung, S. Mraz, and J.M. Schneider, Appl. Phys. Lett. 100, 033108 (4 pages) (2012).

  464. First-principles study of spontaneous polarisation and water dipole moment in ferroelectric ice XI

    F. Ishii, K. Terada, and S. Miura, Mol. Simulat. 38, 369-372 (2012).

  465. A study of atomic orbital basis sets for doped silicon nanowires

    D. Sharma and G. Fagas, J. Phys.: Conf. Ser. 367, 012003 (2012).

  466. Boron and nitrogen substitutional impurities inducing magnetic and half-metallic behavior in zigzag silicon carbon nanoribbons

    P. Lou, Phys. Status Solidi B 249, 91 (8 pages) (2012).

  467. Structural, electronic and magnetic properties of Fe(n)@C(60) and Fe(n)@C(80) (n=2-7) endohedral metallofullerene nano-cages: First principles study

    M.B. Javan and N. Tajabor, J. Magn. Magn. Mater. 324, 52 (8 pages) (2012).

  468. First-principles study of spontaneous polarization and water dipole moment in ferroelectric ice XI

    F. Ishii, K. Terada, and S. Miura, Mol. Simul. 38, 369-372 (2012).

  469. Ab initio molecular dynamics model for density, elastic properties and short range order of Co-Fe-Ta-B metallic glass thin films

    C. Hostert, D. Music, J. Bednarcik, J. Keckes, V. Kapaklis, B. Hjorvarsson, and J.M. Schneider, J. Phys.: Condens. Matter 23, 475401 (7 pages) (2011).

  470. Edge Reconstruction Effect in Pristine and H-passivated Zigzag Silicon Carbide Nanoribbons

    P. Lou, Phys. Chem. Chem. Phys. 13, 17194 (11 pages) (2011).

  471. Electrostatic studies of pi-pi interaction for benzene stacking on a graphene layer

    Y.H. Su, Y.K. Wu, S.-L. Tu, and S.-J. Chang, App. Phys. Lett. 99, 163102 (3 pages) (2011).

  472. Dielectric capping effects on binary and ternary topological insulator surface states

    J. Chang, P. Jadaun, L.F. Register, S.K. Banerjee, and B. Sahu, Phys. Rev. B 84, 155105 (10 pages) (2011).

  473. Functionalized single-walled carbon nanotubes interacting with glycine amino acid: DFT study

    M.D. Ganji and A. Bakhshandeh, Physica B: Condensed Matter 406, 4453 (2011).

  474. Orbital-Angular-Momentum Based Origin of Rashba-Type Surface Band Splitting

    S.R. Park, C.H. Kim, J. Yu, J.H. Han, and C. Kim, Phys. Rev. Lett. 107, 156803 (5 pages) (2011).

  475. Electronic structure and orbital polarization of LaNiO3 with a reduced coordination and under strain: A first-principles study

    M.J. Han and M. van Veenendaal, Phys. Rev. B 84, 125137 (5 pages) (2011).

  476. Large-Scale Electronic Transport Calculations of Finite-Length Carbon Nanotubes Bridged between Graphene Electrodes with Lithium-Intercalated Contact

    M. Ohfuchi, T. Ozaki, and C. Kaneta, Appl. Phys. Express 4, 095101 (3 pages) (2011).

  477. Point Defects on Graphene on Metals

    M.M. Ugeda, D. Fernandez-Torre, I. Brihuega, P. Pou, A.J. Martinez-Galera, R. Perez, and J. M. Gomez-Rodriguez, Phys. Rev. Lett. 107, 116803 (5 pages) (2011).

  478. On the solubility of yttrium in RuO2

    D. Music, N.A. Zumdick, B. Hallstedt, and J.M. Schneider, J. Appl. Phys. 110, 054317 (6 pages) (2011).

  479. Energy shift and wave function overlap of metal-organic interface states

    M. Marks, N.L. Zaitsev, B. Schmidt, C.H. Schwalb, A. Scholl, I.A. Nechaev, P.M. Echenique, E.V. Chulkov, and U. Hofer, Phys. Rev. B 84, 081301(R) (4 pages) (2011).

  480. Theoretical study on electron transport properties of graphene sheets with two- and one-dimensional periodic nanoholes

    H. Jippo, M. Ohfuchi, and C. Kaneta, Phys. Rev. B 84, 075467 (8 pages) (2011).

  481. First principles study of small cobalt clusters encapsulated in C(60) and C(82) spherical nanocages

    M.B. Javan, N. Tajabor, M.R. Roknabadi, and M. Behdani, Appl. Surf. Sci. 257, 7586 (6 pages) (2011).

  482. First principles calculations of C(70) fullerene nano-cage doped with transition metal atoms (Fe, Co)

    M.B. Javan, N. Tajabor, M.R. Roknabadi, and M. Behdani, Physica E: Low-dimensional Systems and Nanostructures 43, 1351 (9 pages) (2011).

  483. Possibility of Gas Sensor Using Electronic Transport Properties of Iron-Porphyrin Molecular Junction System

    H. Kondo, J. Nara, and T. Ohno, J. Phys. Chem. C 115, 6886 (7 pages) (2011).

  484. Magnetism in Dehydrogenated Armchair Graphene Nanoribbon

    K. Sawada, F. Ishii, and M. Saito, J. Phys. Soc. Jpn. 80, 044712 (5 pages) (2011).

  485. Ab initio molecular dynamics of Al irradiation-induced processes during Al2O3 growth

    D. Music, F. Nahif, K. Sarakinos, N. Friederichsen, and J.M. Schneider, Appl. Phys. Lett. 98, 111908 (3 pages) (2011).

  486. Exchange functional by a range-separated exchange hole

    M. Toyoda and T. Ozaki, Phys. Rev. A 83, 032515 (7 pages) (2011).

  487. Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method

    T. Ozaki and M. Toyoda, Comp. Phys. Comm. 182, 1245-1252 (2011).

  488. Influence of surface ligands on the electronic structure of Fe-Pt clusters: A density functional theory study

    T.T. Trinh , T. Ozaki, and S. Maenosono, Phys. Rev. B 83, 104413 (10 pages) (2011).

  489. Calculated electronic structure of Pb1-xMnxTe (0 <= x < 11%): The role of L and Sigma valence band maxima

    A. Lusakowski, P. Boguslawski, and T. Radzynski, Phys. Rev. B 83, 115206 (7 pages) (2011).

  490. Energetic and magnetic properties of chitosan with embedded Co clusters

    P.L. Tereshchuk, Comp. Mat. Sci. 50, 991-997 (2011).

  491. Theoretical Studies on Interaction Between Methanol and Functionalized Single-Walled Carbon Nanotubes

    M.D. Ganji, M. Goodarzi, M. Nashtahosseini and A. Mommadi-nejad, Commun. Theor. Phys. 55, 365 (2011).

  492. Pressure-induced superconductivity in topological parent compound Bi2Te3

    J.L. Zhang, S.J. Zhang, H.M. Weng, W. Zhang, L.X. Yang, Q.Q. Liu, S.M. Feng, X.C. Wang, R.C. Yu, L.Z. Cao, L. Wang, W.G. Yang, H.Z. Liu, W.Y. Zhao, S.C. Zhang, X. Dai, Z. Fang, and C.Q. Jin, Pro. Natl. Acad. Sci. 108, 24-28 (2011).

  493. Two-dimensional intrinsic ferromagnetism at nitride-boride interfaces

    Y. Gohda and S. Tsuneyuki, Phys. Rev. Lett. 106, 047201 (4 pages) (2011).

  494. Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe-Mn alloys

    T. Gebhardt, D. Music, M. Ekholm, I.A. Abrikosov, J. von Appen, R. Dronskowski, D. Wagner, J. Mayer, and J.M. Schneider, Acta Materialia 59, 1493-1501 (2011).

  495. Interfacial structure of V2AlC thin films deposited on -sapphire

    D.P. Sigumonrong, J. Zhang, Y. Zhou, D. Music, J. Emmerlich, J. Mayer, and J.M. Schneider, Scripta Materialia 64, 347-350 (2011).

  496. Spontaneous Discrimination of Polycyclic Aromatic Hydrocarbon (PAH) Enantiomers on a Metal Surface

    G. Otero, G. Biddau, T. Ozaki, B. Gomez-Lor, J. Mendez, R. Perez, J.A. Martin-Gago, Chemistry - A European Journal 16, 13920-13924 (2010).

  497. Magnetism in graphene nanoribbons on Ni(111): First-principles density functional study

    K. Sawada, F. Ishii, and M. Saito, Phys. Rev. B 82, 245426 (5 pages) (2010).

  498. Tunable charge donation and spin polarization of metal adsorbates on graphene using an applied electric field

    J.-H. Parq, J. Yu, Y.-K. Kwon, and G. Kim, Phys. Rev. B 82, 193406 (4 pages) (2010).

  499. Phase diagram of LaVO3 under epitaxial strain: Implications for thin films grown on SrTiO3 and LaAlO3 substrates

    H. Weng and K. Terakura, Phys. Rev. B 82, 115105 (11 pages) (2010).

  500. Influence of 3d transition metals (Fe, Co) on the structural, electrical and magnetic properties of C60 nano-cage

    M.B. Javan, N. Tajabor, M. Behdani, and M.R. Rokn-Abadi, Physica B: Cond. Mat. 405, 4937-4942 (2010).

  501. Influence of surface plasmon resonance on the emission intermittency of photoluminescence from gold nano-sea-urchins

    Y.H. Su, S.-L. Tu, S.-Wen Tseng, Y.-C. Chang, S.-H Chang, and W.-M. Zhang, Nanoscale 2, 2639-2646 (2010).

  502. Electronic Structure of Anthocyanidins Adsorbed on Buckminsterfullerene: First Principles Studies

    Y.H. Su, Y.-K. Wu, and Y.-C. Hsue, Journal of the Chinese Chemical Society 57, 1212-1216 (2010).

  503. Quantum Mechanically Guided Design of Transition Metal Alloyed RuO2 Nanorods

    D. Music, F.H.-U. Basse, and J.M. Schneider, Crystal Growth and Design 10, 4531 (6 pages) (2010).

  504. Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

    T. Ozaki, Phys. Rev. B 82, 075131 (17 pages) (2010).

  505. Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson-Crick DNA base pairs

    M.K. Shukla, M. Dubey, E. Zakar, R. Namburu, and J. Leszczynski, Chem. Phys. Lett. 496, 128-132 (2010).

  506. Electronic structure of double perovskite A(2)FeReO(6) (A = Ba and Ca): interplay between spin-orbit interaction, electron correlation, and lattice distortion

    B.C. Jeon, C.H. Kim, S.J. Moon, W.S. Choi, H. Jeong, Y.S. Lee, J. Yu, C.J. Won, J.H. Jung, N.Hur, and T.W. Noh, J. Phys.: Condens. Matter 22, 345602 (3 pages) (2010).

  507. Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

    G. Kim, J. Bernholc, and Y.-K. Kwon, Appl. Phys. Lett. 97, 063113 (3 pages) (2010).

  508. Spin Controlling in Narrow Zigzag Silicon Carbon Nanoribbons by Carrier Doping

    P. Lou and J.Y. Lee, J. Phys. Chem. C 114, 10947-10951 (2010).

  509. Magnetic anisotropy of R2Fe14B (R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method

    I. Kitagawa and Y. Asari, Phys. Rev. B 81, 214408 (7 pages) (2010).

  510. Robust Dirac point in honeycomb-structure nanoribbons with zigzag edges

    B. Xu, J. Yin, H. Weng, Y. Xia, X. Wan, and Z. Liu, Phys. Rev. B 81, 205419 (5 pages) (2010).

  511. Tunable electronic transport properties of silicon-fullerene-linked nanowires: Semiconductor, conducting wire, and tunnel diode

    K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 81, 115444 (11 pages) (2010).

  512. LIBERI: Library for numerical evaluation of electron-repulsion integrals

    M. Toyoda and T. Ozaki, Comp. Phys. Commun. 181, 1455-1463 (2010).

  513. Effect of on-site Coulomb interactions on the electronic structure and magnetic property of Gd2 cluster

    M.J. Han, T. Ozaki, and J. Yu, Chem. Phys. Lett. 492, 89-92 (2010).

  514. Experimental and computational study on the effect of yttrium on the phase stability of sputtered CrAlYN hard coatings

    F. Rovere, D. Music, J.M. Schneider, and P.H. Mayrhofer, Acta Materialia 58, 2708 (8 pages) (2010).

  515. Dual spin filter effect in a zigzag graphene nanoribbon

    T. Ozaki, K. Nishio, H. Weng, and H. Kino, Phys. Rev. B 81, 075422 (5 pages) (2010).

  516. The electronic structure of epitaxially stabilized 5d perovskite Ca1-xSrxIrO3 (x = 0, 0.5, and 1) thin films: the role of strong spin-orbit coupling

    S.Y. Jang, H. Kim, S.J. Moon, W.S. Choi, B.C. Jeon, J. Yu, and T.W. Noh, J. Phys.: Condens. Matter 22, 485602 (2010).

  517. First-principles study of ultrathin (2x2) Gd nanowires encapsulated in carbon nanotubes

    J.-H. Parq, J. Yu, and G. Kim, J. Chem. Phys. 132, 054701 (2010).

  518. Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

    T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. B 81, 035116 (19 pages) (2010).

  519. Fast spherical Bessel transform via fast Fourier transform and recurrence formula

    M. Toyoda and T. Ozaki, Comp. Phys. Comm. 181, 277 (6 pages) (2010).

  520. Change in surface states of Ag(111) thin films upon adsorption of a monolayer of PTCDA organic molecules

    N.L. Zaitsev, I.A. Nechaev and E.V. Chulkov, JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS 110, 114-120 (2010).

  521. Two-Dimensional Confinement of 3d1 Electrons in LaTiO3/LaAlO3 Multilayers

    S.S. A. Seo, M.J. Han, G.W.J. Hassink, W.S. Choi, S.J. Moon, J.S. Kim, T. Susaki, Y.S. Lee, J. Yu, C. Bernhard, H.Y. Hwang, G. Rijnders, D.H.A. Blank, B. Keimer, and T.W. Noh, Phys. Rev. Lett. 104, 036401 (4 pages) (2010).

  522. Gd@C82: Origin of the Antiferromagnetic Coupling between Endohedral Gd and the Free Spin on the Carbon Cage

    A. Sebetci and M. Richter, J. Phys. Chem. C 114, 15 (5 pages) (2010).

  523. Angle-resolved photoemission study and pseudopotential calculations of GeTe and Ge1−xMnxTe band structure

    B.J.Kowalski, M.A.Pietrzyk, W.Knoff, A.Łusakowski, J.Sadowski, J.Adell, and T.Story, Physics Procedia 3(2), 1357 (2010).

  524. Electrical Control of Magnetization in Narrow Zigzag Silicon Carbon Nanoribbons

    P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 21213 (5 pages) (2009).

  525. First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction

    S.-F. Huang, K. Terakura, T. Ozaki, T. Ikeda, M. Boero, M. Oshima, J. Ozaki, and S. Miyata, Phys. Rev. B 80, 235410 (12 pages) (2009).

  526. Structure and magnetism of small Gd and Fe nanoclusters: LDA plus U calculations

    G. Kim, Y. Park, M.J. Han, J. Yu, C. Heo, and Y.H. Lee, Solid State Comm. 149, 2058 (3 pages) (2009).

  527. Transport properties of antidot superlattices of graphene nanoribbons

    L. Rosales, M. Pacheco, Z. Barticevic, A. Leon, A. Latge, and P. A. Orellana, Phys. Rev. B 80, 073402 (4 pages) (2009).

  528. Temperature dependence of the electronic structure of the Jeff=1/2 Mott insulator Sr2IrO4 studied by optical spectroscopy

    S.J. Moon, H. Jin, W.S. Choi, J.S. Lee, S.S.A. Seo, J. Yu, G. Cao, T.W. Noh, and Y.S. Lee, Phys. Rev. B 80, 195110 (5 pages) (2009).

  529. Anisotropic exchange interactions of spin-orbit-integrated states in Sr2IrO4

    H. Jin, H. Jeong, T. Ozaki, and J. Yu, Phys. Rev. B 80, 075112 (5 pages) (2009).

  530. Revisiting magnetic coupling in transition-metal-benzene complexes with maximally localized Wannier functions

    H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (8 pages) (2009).

  531. Graphene nanoribbon array in a cellular automata architecture for propagation of binary information

    A. Leon, Z. Barticevic, and M. Pacheco, Appl. Phys. Lett. 94, 173111 (3 pages) (2009).

  532. Competition between structural distortion and magnetic moment formation in fullerene C20

    M. J. Han, G. Kim, J.-I. Lee, and J. Yu, J. Chem. Phys. 130, 184107 (2009).

  533. Band Structures of Narrow Zigzag Silicon Carbon Nanoribbons

    P. Lou and J.Y. Lee, J. Phys. Chem. C 113, 12637 (4 pages) (2009).

  534. Frustrated magnetic interactions, giant magneto-elastic coupling, and magnetic phonons in iron-pnictides

    T. Yildirim, Physica C 469, 425 (17 pages) (2009).

  535. Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

    M. Toyoda and T. Ozaki, J. Chem. Phys. 130, 124114 (7 pages) (2009).

  536. Substrate-mediated interactions of Pt atoms adsorbed on single-wall carbon nanotubes: Density functional calculations

    H.C. Dam, N.T. Cuong, A. Sugiyama, T. Ozaki, A. Fujiwara, T. Mitani, and S. Okada, Phys. Rev. B 79, 115426 (6 pages) (2009).

  537. Localized electronic states induced by defects and possible origin of ferroelectricity in strontium titanate thin films

    Y. S. Kim, J. Kim, S. J. Moon, W. S. Choi, Y. J. Chang, J.-G. Yoon, J. Yu, J.-S. Chung, and T. W. Noh, Appl. Phys. Lett. 94, 202906 (3 pages) (2009).

  538. Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method

    I. Kitagawa, J. Appl. Phys. 105, 07E502 (3 pages) (2009).

  539. Equilibrium structure of delta-Bi2O3 from first principles

    D. Music, S. Konstantinidis, and J. M. Schneider, J. Phys.: Condens. Matter 21, 175403 (7 pages) (2009).

  540. Carrier-induced noncollinear magnetism in perovskite manganites by first-principles calculations

    K. Sawada and F. Ishii, J. Phys.: Condens. Matter 21, 064246 (4 pages) (2009).

  541. Reduction-Controlled Viologen in Bisolvent as an Environmentally Stable n-Type Dopant for Carbon Nanotubes

    S.M. Kim, J.H. Jang, K.K. Kim, H.K. Park, J.J. Bae, W.J. Yu, Il Ha Lee, G. Kim, D.D. Loc, U.J. Kim, E.-H. Lee, H.-J. Shin, J.-Y. Choi, and Y.H. Lee, J. Am. Chem. Soc. 131, 327 (5 pages) (2009).

  542. Phase Control of Graphene Nanoribbon by Carrier Doping: Appearance of Noncollinear Magnetism

    K. Sawada, F. Ishii, M. Saito, S. Okada, and T. Kawai, Nano Lett. 9, 269 (4 pages) (2009).

  543. Relativistic Effect on the Bistability of Bi {012} Nanofilms

    H. Kotaka, F. Ishii, M. Saito, K. Sawada1, Y. Uramoto, T. Nagao, and S. Yaginuma, e-Journal of Surface Science and Nanotechnology 7, 13 (4 pages) (2009).

  544. Adsorption and dissociation of hydrogen molecules on a Pt atom on defective carbon nanotubes

    Y. Park, G. Kim, and Y.H. Lee, Appl. Phys. Lett. 92, 083108 (3 pages) (2008).

  545. A systematic study of influence of ligand substitutions on the electronic structure and magnetic properties of Mn4 single-molecule magnets

    N.A. Tuan, S. Katayama, and D.H. Chi, Phys. Chem. Chem. Phys. 11, 717 (13 pages) (2008).

  546. Breakdown of half-metallic ferromagnetism in zinc-blende II-V compounds: First-principles calculations

    Y. Li and J. Yu, Phys. Rev. B 78, 165203 (5 pages) (2008).

  547. Novel Jeff=1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4

    B. J. Kim, H. Jin, S. J. Moon, J.-Y. Kim, B.-G. Park, C. S. Leem, J. Yu, T. W. Noh, C. Kim, S.-J. Oh, J.-H. Park, V. Durairaj, G. Cao, and E. Rotenberg, Phys. Rev. Lett. 101, 076402 (4 pages) (2008).

  548. Hydrogen storage using functionalized saturated hydrocarbons

    M. C. Nguyen, H. Lee, and J. Ihm, Solid State Comm. 147, 419-422 (2008).

  549. Electronic Structure and Insulating Nature of the (LaTiO3)2/(LaAlO3)2 Superlattice

    M. J. Han and J. Yu, J. Kor. Phys. Soc. 53, 1074-1078 (2008).

  550. Band-Gap Tuning in Magnetic Graphene Nanoribbons

    K. Sawada, F. Ishii, and M. Saito, Appl. Phys. Express 1, 064004 (2008).

  551. Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters: Ways to Design Molecular Magnets

    H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jpn. 77, 064301 (2008).

  552. The effect of iron addition on the spin polarization and magnetic properties of Co2CrGa Heusler alloy

    T.M. Nakatani, Z. Gercsi, A. Rajanikanth, Y.K. Takahashi, and K Hono, J. Phys. D: Appl. Phys. 41 225002 (6 pages) (2008).

  553. Modification of the electronic structure in a carbon nanotube with the charge dopant encapsulation

    W. I. Choi, J. Ihm, and G. Kim, Appl. Phys. Lett. 92, 193110 (2008).

  554. Formation of silicon-fullerene-linked nanowires inside carbon nanotubes: A molecular-dynamics and first-principles study

    K. Nishio, T. Ozaki, T. Morishita, and M. Mikami, Phys. Rev. B 77, 201401(R) (2008).

  555. Elastic properties of amorphous boron suboxide based solids studied using ab initio molecular dynamics

    D. Music and J. M. Schneider, J. Phys.: Condens. Matter 20, 195203 (2008).

  556. Selective Oxidation on Metallic Carbon Nanotubes by Halogen Oxoanions

    S.-Mi Yoon, S. J. Kim, H.-Jin Shin, A. Benayad, S. J. Choi, K. K. Kim, S. M. Kim, Y. J. Park, G. Kim, J.-Y. Choi, and Y. H. Lee, J. Am. Chem. Soc. 130, 2610 (2008).

  557. Electronic and optical properties of polyicosahedral Si nanostructures: A first-principles study

    K. Nishio, T. Ozaki, T. Morishita, W. Shinoda, and M. Mikami, Phys. Rev. B 77, 075431 (2008).

  558. Electronic structures of hexagonal RMnO3 (R=Gd, Tb, Dy, and Ho) thin films: Optical spectroscopy and first-principles calculations

    W. Choi, D. Kim, S. A. Seo, S. Moon, D. Lee, J. Lee, H. Lee, D. Cho, Y. Lee, P. Murugavel, J. Yu, and T. Noh, Phys. Rev. B 77, 045137 (2008).

  559. Transport properties of iron porphyrin molecule sandwiched between Au surfaces

    H. Kondo, H. Kino, J. Nara, T. Ohno, Appl. Sur. Science 254 7985 (4 pages) (2008).

  560. Effects of carbon supports on Pt nano-cluster catalyst

    N.T. Cuong, A. Fujiwara, T. Mitani, D.H. Chi, Comp. Mat. Science 44, 163 (4 pages) (2008).

  561. Electronic properties of nanoribbon junctions

    A. Leon, Z. Barticevic, and M. Pacheco, Microelectronics Journal 39 1239, (3 pages) (2008).

  562. Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets

    M. Gusso, J. Chem. Phys. 128, 044102 (2008).

  563. Effects of end group functionalization and level alignment on electron transport in molecular devices

    G. Kim, S. Wang, W. Lu, M. B. Nardelli, and J. Bernholc, J. Chem. Phys. 128, 024708 (2008).

  564. Effect of Impurity on Electronic Properties of Carbon Nanotubes

    S. Jalilia, M. Jafarib, and J. Habibianb, J. Iran. Chem. Soc. 5, 641 (5 pages) (2008).

  565. Performance Estimation of Graphene Field-Effect Transistors Using Semiclassical Monte Carlo Simulation

    N. Harada, M. Ohfuti, and Y. Awano, Appl. Phys. Express 1, 024002 (2008).

  566. Theoretical analysis of magnetic coupling in sandwich clusters V_n(C6H6)_{n+1}

    H. Weng, T. Ozaki, and K. Terakura, J. Phys. Soc. Jap. 77, 014301 (2008).

  567. Cesium-Filled Single Wall Carbon Nanotubes as Conducting Nanowires: Scanning Tunneling Spectroscopy Study

    S. H. Kim, W. I. Choi, G. Kim, Y. J. Song, G.-H. Jeong, R. Hatakeyama, J. Ihm, and Y. Kuk, Phys. Rev. Lett. 99, 256407 (2007).

  568. Effect of Cr substitution for Fe on the spin polarization of Co_2Cr_xFe_{1-x}Si Heusler alloys

    S. V. Karthik, A. Rajanikanth, T. M. Nakatani, Z. Gercsi, Y. K. Takahashi, T. Furubayashi, K. Inomata, and K. Hono, J. Appl. Phys. 102, 043903 (2007).

  569. Structure, magnetic property, and spin polarization of Co_2FeAl_xSi_{1-x} Heusler alloys

    T. M. Nakatani, A. Rajanikanth, Z. Gercsi, Y. K. Takahashi, K. Inomata, and K. Hono J. Appl. Phys. 102, 033916 (2007).

  570. Ab initio predictions for the effect of disorder and quarternary alloying on the half-metallic properties of selected Co2Fe-based Heusler alloys

    Z. Gercsi and K. Hono, J. Phys.: Condens. Matter 19, 326216 (2007).

  571. Quantum confinement induced strain in quantum dots

    X. Zhang, P. Sharma, and H. T. Johnson, Phys. Rev. B 75, 155319 (2007).

  572. Single-Layer Model of the Hexagonal Boron Nitride Nanomesh on the Rh(111) Surface

    R. Laskowski, P. Blaha, T. Gallauner, and K. Schwarz, Phys. Rev. Lett. 98, 106802 (2007).

  573. Superlattices consisting of "lines" of adsorbed hydrogen atom pairs on graphene

    L. A. Chernozatonski, P. B. Sorokin, E. E. Belova, J. Bruning and A. S. Fedorov, JETP Lett. 85, 77 (2007).

  574. Magnetic ordering and exchange interactions in multiferroic GaFeO3

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 75, 060404(R) (2007).

  575. Continued fraction representation of the Fermi-Dirac function for large-scale electronic structure calculations

    T. Ozaki, Phys. Rev. B 75, 035123 (2007).

  576. Electronic structures of Pt clusters adsorbed on (5, 5) single wall carbon nanotube

    D. H. Chi, N. T. Cuong, N. A. Tuan, Y.-T. Kim, T. Mitani, T. Ozaki, and H. Nagao, Chem. Phys. Lett. 432, 213 (2006).

  577. O(N) Krylov subspace method for large scale ab initio electronic structure calculations

    T. Ozaki, Phys. Rev. B 74, 245101 (2006).

  578. Structural and electronic properties of Ptn (n = 3, 7, 13) clusters on metallic single wall carbon nanotube

    N. T. Cuong, D. H. Chi, Y.-T. Kim, and T. Mitani, phys. stat. sol. (b) 243, 3472 (2006).

  579. Metal-semiconductor (semimetal) superlattices on a graphite sheet with vacancies

    L. A. Chernozatonskii, P. B. Sorokin, E. E. Belova, J. Bruning, A. S. Fedorov, JETP Lett. 84, 115 (2006).

  580. First-principles calculations of quantum transport in a single molecule

    N. Kobayashi, T. Ozaki, K. Tagami, M. Tsukada, and K. Hirose, Jap. J. App. Phys. 45, 2151 (2006).

  581. Synthesis, characterization, and self-assembly of pencil-shaped CoO nanorods

    K. An, N. Lee, J. Park, S. C. Kim, Y. Hwang, J.-G. Park, J.-Y. Kim, J.-H. Park, M. J. Han, J. Yu, and T. Hyeon, J. Am. Chem. Soc. 128, 9753 (2006).

  582. Electronic structure and magnetic properties of wurtzite CoO

    M. J. Han and J. Yu, J. Kor. Phys. Soc. 48, 1496 (2006).

  583. Contact-structure dependence of transport properties of a single organic molecule between Au electrodes

    H. Kondo, H. Kino, J. Nara, T. Ozaki, and T. Ohno, Phys. Rev. B 73, 235323 (2006).

  584. Recent progress with large-scale ab initio calculations: the CONQUEST code

    D. R. Bowler, R. Choudhury, M. J. Gillan,and T. Miyazaki, phys. stat. sol. (b) 243(5), 989 (2006).

  585. O(N) LDA+U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 73, 045110 (2006).

  586. Effect of alkali-metal adsorption on the conductance of a molecular device

    W. T. Geng, H. Kondo, J. Nara, and T. Ohno, Phys. Rev. B 72, 125421 (2005).

  587. Efficient projector expansion for the ab initio LCAO method

    T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).

  588. First-principles calculations of contact effect on quantum transport in carbon nanotubes

    N. Kobayashi, T. Ozaki, and K. Hirose, Physica E 29, 551 (2005).

  589. Electronic structure and magnetic properties of small manganese oxide clusters

    M. J. Han, T. Ozaki, and J. Yu, J. Chem. Phys. 123, 34306 (2005).

  590. Electronic structure, magnetic interactions, and the role of ligands in Mn_n (n = 4,12) single-molecule magnets

    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

  591. Variationally optimized basis orbitals for biological molecules

    T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).

  592. Numerical atomic basis orbitals from H to Kr

    T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).

  593. Variationally optimized atomic orbitals for large-scale electronic structures

    T. Ozaki, Phys. Rev. B. 67, 155108 (2003).

  594. Convergent recursive O(N) method for ab initio tight-binding calculations

    T. Ozaki, Phys. Rev. B. 64, 195126 (2001).

  595. Efficient recursion method for inverting an overlap matrix

    T. Ozaki, Phys. Rev. B. 64, 195110 (2001).

  596. Block bond-order potential as a convergent moments-based method

    T. Ozaki, M. Aoki, and D.G. Pettifor, Phys. Rev. B. 61, 7972 (2000).

  597. Bond-order potential based on the Lanczos basis

    T. Ozaki, Phys. Rev. B. 59, 16061 (1999).


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