Fully relativistic pseudopotentials of P for core level excitations

Fully relativistic pseudopotentials including the 2p, 3s, and 3p states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (PBE19_2p) and GGA (PBE19_2p) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the P-2p state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• P_CA19_2p.vps
• P_PBE19_2p.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 P_CA19_2p.vps and P_PBE19_2p.vps include the 2p, 3s and 3p states (11 electrons) as the valence states, the minimal basis set is P*.*_2p-s1p2. For calculations with a core hole, P*.*_2p_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 2p state. When a core hole is introduced in a certain sulfur atom in your system by the penalty functional, P*.*_2p_CH.pao will be a more convergent basis set for the corresponding atom compared to P*.*_2p.pao.



P7.0_2p.pao		P7.0_2p_CH.pao
P8.0_2p.pao		P8.0_2p_CH.pao
P9.0_2p.pao		P9.0_2p_CH.pao

Benchmark calculations by the PBE19_2p pseudopotential

(1) Binding energy of the p2 state of a phosphorus atom in bulks
The binding energies of the 3d state of a phosphorus 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
Black P (2p3/2)	129.94a, 129.98b	130.03	Black_P-4x1x3.dat, Black_P-4x1x3-CH1.dat
Black P (2p1/2)	130.33a	130.97	Black_P-4x1x3.dat, Black_P-4x1x3-CH6.dat
Bulk InP (2p3/2)	128.8c, 129.3d	129.11	InP-3x3x3.dat , InP-3x3x3-CH1.dat
Bulk InP (2p1/2)	130.0d	130.12	InP-3x3x3.dat , InP-3x3x3-CH6.dat
Bulk P2O5 (2p3/2)	135.1e, 135.6f	134.99	P2O5-2x1x3.dat, P2O5-2x1x3-CH1.dat

^aT.P. Moffat, R.M. Latanision, and R.R. Ruf, Electrochim. Acta 40, 1723 (1995).
^bC.J. Powell, J. Electron Spectrosc. Relat. Phenom. 185, 1 (2012).
^cM. Faur, M.Faur, D.T. Jayne, M. Goradia, and C. Goradia, Surf. Interface Anal. 15, 641 (1990).
^dA.J. Nelson, S. Frigo, and R. Rosenberg, J. Appl. Phys. 71, 6086 (1992).
^eR. Nishitani, H. Iwasaki, Y. Mizokawa, and S. Nakamura, Jpn. J. Appl. Phys. 17, 321 (1978).
^fR. Gresch, W. Mueller-Warmuth, and H. Dutz, J. Non-Cryst. Solids 34, 127 (1979).

Supplementary information for the GGA (PBE19_3d) pseudopotential