Fully relativistic pseudopotentials of Ga 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 Ga-3d state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Ga_CA19_3d.vps
• Ga_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 Ga_CA19_3d.vps and Ga_PBE19_3d.vps include the 3d, 4s and 4p states (13 electrons) as the valence states, the minimal basis set is Ga*.*_3d-s1p1d1. For calculations with a core hole, Ga*.*_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, Ga*.*_3d_CH.pao will be a more convergent basis set for the corresponding atom compared to Ga*.*_3d.pao.



Ga7.0_3d.pao		Ga7.0_3d_CH.pao
Ga8.0_3d.pao		Ga8.0_3d_CH.pao
Ga9.0_3d.pao		Ga9.0_3d_CH.pao

Benchmark calculations by the PBE19_3d pseudopotential

(1) Binding energy of the 3d state of a gallium atom in bulks
The binding energies of the 3d state of a gallium 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 Ga (3d5/2)	18.69a, 18.80b	18.13	Ga-3x2x3.dat , Ga-3x2x3-CH1.dat
Bulk GaAs (3d3/2)	18.61c, 19.21d	19.23	GaAs-3x3x3-Ga.dat, GaAs-3x3x3-Ga-CH1.dat
Bulk GaAs (3d5/2)	19.05c, 19.73d	19.59	GaAs-3x3x3-Ga.dat, GaAs-3x3x3-Ga-CH10.dat
Bulk GaSb (3d5/2)	18.87e, 19.00f	18.92	GaSb-2x2x2.dat , GaSb-2x2x2-CH1.dat
Bulk GaP (3d5/2)	19.5±0.1g, 20.05h	19.71	GaP-3x3x3.dat , GaP-3x3x3-CH1.dat

^aS. Evans, Surf. Interface Anal. 7, 299 (1985).
^bH. Iwakuro, C. Tatsuyama, and S. Ichimura, Jpn. J. Appl. Phys. 21, 94 (1982).
^cJ. Hwang, P. Pianetta, C.K. Shih, W.E. Spicer, Y.-C. Pao, and J.S. Harris Jr., Appl. Phys. Lett. 51, 1632 (1987).
^dM. Procop, J. Electron Spectrosc. Relat. Phenom. 59, R1 (1992).
^eJ. Olde, K.-M. Behrens, H.-P. Barnscheidt, R. Manzke, and M. Skibowski, Phys. Rev. B 44, 6312 (1991).
^fG.J. Gualtieri, G.P. Schwartz, R.G. Nuzzo, and W. A. Sunder, Appl. Phys. Lett. 49, 1037 (1986).
^gV.K. Dixit, S. Kumar, N. Chand, and B.R. Mehta, Appl. Phys. Lett. 104, 092101 (2014).
^hD.M. Poirier and J.H. Weaver, Surf. Sci. Spectra 2, 263 (1993).

Supplementary information for the GGA (PBE19_3d) pseudopotential