Fully relativistic pseudopotentials of As for core level excitations

Fully relativistic pseudopotentials including the 3d, 4s, and 4p states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (PBE19_3d) and GGA (PBE19_3d) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the As-3d state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• As_CA19_3d.vps
• As_PBE19_3d.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 As_CA19_3d.vps and As_PBE19_3d.vps include the 3d, 4s and 4p states (15 electrons) as the valence states, the minimal basis set is As*.*_3d-s1p1d1. For calculations with a core hole, As*.*_3d_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 3d state. When a core hole is introduced in a certain sulfur atom in your system by the penalty functional, As*.*_3d_CH.pao will be a more convergent basis set for the corresponding atom compared to As*.*_3d.pao.



As7.0_3d.pao		As7.0_3d_CH.pao
As9.0_3d.pao		As9.0_3d_CH.pao
As11.0_3d.pao		As11.0_3d_CH.pao

Benchmark calculations by the PBE19_3d pseudopotential

(1) Binding energy of the 3d state of an antimony atom in bulks
The binding energies of the 3d state of an antimony 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
Bulk As (3d5/2)	41.40a, 41.62b	41.66	As-6x6x2.dat , As-6x6x2-CH1.dat
Bulk GaAs (3d5/2)	41.09c, 41.56d	41.66	GaAs-3x3x3-As.dat , GaAs-3x3x3-As-CH1.dat
Bulk GaAs (3d3/2)	41.80c	42.30	GaAs-3x3x3-As.dat , GaAs-3x3x3-As-CH10.dat
Bulk InAs (3d5/2)	40.78c, 40.80d	41.36	InAs-3x3x3-As.dat , InAs-3x3x3-CH1.dat
Bulk InAs (3d3/2)	41.40e, 41.79c	42.01	InAs-3x3x3.dat , InAs-3x3x3-CH10.dat

^aN. Martensson, B. Reihl, and O. Vogt, Phys. Rev. B 25, 824 (1982).
^bC.J. Powell, J. Electron Spectrosc. Relat. Phenom. 185, 1 (2012).
^cM. Procop, J. Electron Spectrosc. Relat. Phenom. 59, R1 (1992).
^dD.M. Poirier, and J.H. Weaver, Surf. Sci. Spectra 2, 201 (1993).
^eC.B.M Andersson, L.O. Olsson, M.C. Hakansson, L. Ilver, U.O. Karlsson, and J. Kanski, J. Phys. IV 4, C9-209 (1994).

Supplementary information for the GGA (PBE19_3d) pseudopotential