Fully relativistic pseudopotentials of W for core level excitations

Fully relativistic pseudopotentials including the 4f, 5p, 5d, and 6s states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_4f) and GGA (PBE19_4f) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the W-4f state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• W_CA19_4f.vps
• W_PBE19_4f.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 W_CA19_4f.vps and W_PBE19_4f.vps include the 4f, 5p, 5d, and 6s states (26 electrons) as the valence states, the minimal basis set is W*.*_4f-s1p1d1f1. For calculations with a core hole, W*.*_4f_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 4f state. When a core hole is introduced in a certain tungsten atom in your system by the penalty functional, W*.*_4f_CH.pao will be a more convergent basis set for the corresponding atom compared to W*.*_4f.pao.



W7.0_4f.pao		W7.0_4f_CH.pao
W8.0_4f.pao		W8.0_4f_CH.pao
W9.0_4f.pao		W9.0_4f_CH.pao

Benchmark calculations by the PBE19_4f pseudopotential

(1) Binding energy of the 4f state of a tungsten atom in bulks
The binding energies of the 4f state of a tungsten 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	Experiment (eV)	Calculation (eV)	Input files
BCC W (4f7/2)	31.0a, 31.5b	31.50	Wbcc-3x3x3.dat , Wbcc-3x3x3-CH1.dat
BCC W (4f5/2)	33.2a, 33.7b	33.65	Wbcc-3x3x3.dat , Wbcc-3x3x3-CH14.dat
hexagonal WSe2 (4f7/2)	32.7c	33.36	WSe2-4x4x1-W.dat , WSe2-4x4x1-W-CH1.dat
hexagonal WSe2 (4f5/2)	34.8c	35.52	WSe2-4x4x1-W.dat , WSe2-4x4x1-W-CH14.dat
hexagonal WC (4f7/2)	31.5d, 31.8e, 32.0f	31.46	WC-3x3x3.dat , WC-3x3x3-CH1.dat
hexagonal WC (4f5/2)	34.1f	33.63	WC-3x3x3.dat , WC-3x3x3-CH14.dat

^aW. Chen and J.T. Roberts, Surf. Sci. 324, 169 (1995).
^bY. Jugnet et al., Phys. Rev. B 37, 8066 (1988).
^cJ.R. Shallenberger, Surf. Sci. Spectra 25, 014001 (2018).
^dR.J. Colton and J.W. Rabalais, Inorganic Chemistry 15, 236 (1976).
^eK.L. Hakansson, H.I.P. Johansson, and L.I. Johansson, Phys. Rev. B 49, 2035 (1994).
^fA. Katrib et al., J. Elecron Spectrosc. Relat. Phenom. 76, 195 (1995).

Supplementary information for the GGA (PBE19_4f) pseudopotential