Fully relativistic pseudopotentials of Si 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 (CA19_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 Si-2p state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Si_CA19_2p.vps
• Si_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 Si_CA19_2p.vps and Si_PBE19_2p.vps include the 2p, 3s and 3p states (10 electrons) as the valence states, the minimal basis set is Si*.*_2p-s1p2. For calculations with a core hole, Si*.*_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 silicon atom in your system by the penalty functional, Si*.*_2p_CH.pao will be a more convergent basis set for the corresponding atom compared to Si*.*_2p.pao.



Si7.0_2p.pao		Si7.0_2p_CH.pao
Si8.0_2p.pao		Si8.0_2p_CH.pao
Si9.0_2p.pao		Si9.0_2p_CH.pao

Benchmark calculations by the PBE19_2p pseudopotential

(1) Binding energy of the 2p state of a silicon atom in molecules and bulks
The binding energies of the 2p state of a silicon 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
Si (2p3/2)	99.2a	99.41	Si-4-SOI.dat , Si-4-CH-SOI1.dat
Si (2p1/2)	99.8a	100.13	Si-4-SOI.dat , Si-4-CH-SOI6.dat
SiH4 (gaseous)	107.31b	106.56	SiH4.dat , SiH4-CH.dat
Si2H6 (gaseous)	106.86b	106.21	Si2H6.dat , Si2H6-CH.dat
SiF4 (gaseous)	111.70b	111.02	SiF4.dat , SiF4-CH.dat
SiCl4 (gaseous)	110.17b	109.32	SiCl4.dat , SiCl4-CH.dat

^a C. D. Wagner, W. M. Riggs, L. E. Davis, J. F. Moulder, and G. E. Mullenberg, Handbook of X-Ray Photoelectron Spectroscopy (Perkin-Elmer, Minnesota, 1979).
^b W.L. Jolly, K.D. Bomben, C.J. Eyermann, At. Data Nul. Data Tables 31, 433 (1984).

Supplementary information for the GGA (PBE19_2p) pseudopotential