Fully relativistic pseudopotentials of Mo for core level excitations

Fully relativistic pseudopotentials including the 3p, 3d, 4s, 4p, 4d, and 5s states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_3p) and GGA (PBE19_3p) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to a core hole, such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Mo_CA19_3p.vps
• Mo_PBE19_3p.vps

Pseudo-atomic orbitals

The number below the symbol means a cutoff radius (a.u.) of the confinement potential. These file includes fifteen radial parts for each angular momentum quantum number l (=0,1,2,3). Since Mo_CA19_3p.vps and Mo_PBE19_3p.vps include the 3p, 3d, 4s, 4p, 4d, and 5s states (30 electrons) as the valence states, the minimal basis set is Mo*.*_3p-s2p2d2. For calculations with a core hole, Mo*.*_3p_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 3d state. When a core hole for the 3d states is introduced in a certain molybdenum atom in your system by the penalty functional, Mo*.*_3p_CH.pao will be a more convergent basis set for the corresponding atom compared to Mo*.*_3p.pao.



Mo7.0_3p.pao		Mo7.0_3p_CH.pao
Mo9.0_3p.pao		Mo9.0_3p_CH.pao
Mo11.0_3p.pao		Mo11.0_3p_CH.pao

Benchmark calculations by the PBE19_3p pseudopotential

(1) Binding energy of the 3d state of a molybdenum atom in bulks
The binding energies of the 3d state of a molybdenum atom were calculated by the delta SCF method (PRL 118, 026401 (2017)). The input files used for the calculations are also provided in the table.

System	Experiments (eV)	Calculations (eV)	Input files
Bulk Mo (3d5/2)	227.9a, 228.0b, 228.1c	228.04d, 227.92e, 227.89f	MoBCC54.dat , MoBCC54-CH1.dat
Bulk Mo (3d3/2)	231.0a, 231.1b	231.16d, 231.04e, 231.01f	MoBCC54.dat , MoBCC54-CH10.dat
Bulk MoS2 (3d5/2)	229.0g, 229.2h, 230.02i	229.32d, 229.89e	MoS2-Mo-4x4x2.dat , MoS2-Mo-4x4x2-CH.dat
Bulk Mo2C (3d5/2)	227.8j, 228.8k	228.01d, 228.29e	Mo2C-2x2x2.dat , Mo2C-2x2x2-CH.dat

^a B. Brox and I. Olefjord, Surf. Interface Anal. 13, 3 (1988).
^b H.-M. Wu and S.-A. Chen, Synthetic Metals 26, 225 (1988).
^c S.L.T. Andersson and R.F. Howe, J. Phys. Chem. 93, 4913 (1989).
^d Basis functions: Mo7.0_3p-s3p3d2, Mo7.0_3p_CH-s3p3d2.
^e Basis functions: Mo7.0_3p-s3p3d3, Mo7.0_3p_CH-s3p3d3.
^f Basis functions: Mo7.0_3p-s3p3d3f1, Mo7.0_3p_CH-s3p3d3f1.
^g D.S. Zingg, L.E. Makovsky, R.E. Tischer, and F.R. Brown, and D.M. Hercules, J. Phys. Chem. 84, 2898 (1980).
^h J.S. Muijsers, T. Weber, R.M. van Hardeveld, H.W. Zandbergen, and J.W. Niemantsverdriet, J. Catal. 157, 698 (1995).
ⁱ J.R. Lince, D.J. Carre, and P.D. Fleischauer, Langmuir 2, 805 (1986).
^j W.A. Brainard and D.R. Wheeler, J. Vac. Sci. Technol. 15, 1801 (1978).
^k L. Leclercq, M. Provost, H. Pastor, J. Grimblot, A.M. Hardy, L. Gengembre et al., J. Catal. 117, 371 (1989).

Supplementary information for the GGA (PBE19_3p) pseudopotential