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


• Ge_CA19_3d.vps
• Ge_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 Ge_CA19_3d.vps and Ge_PBE19_3d.vps include the 3d, 4s and 4p states (14 electrons) as the valence states, the minimal basis set is Ge*.*_3d-s1p1d1. For calculations with a core hole, Ge*.*_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 germanium atom in your system by the penalty functional, Ge*.*_3d_CH.pao will be a more convergent basis set for the corresponding atom compared to Ge*.*_3d.pao.



Ge7.0_3d.pao		Ge7.0_3d_CH.pao
Ge8.0_3d.pao		Ge8.0_3d_CH.pao
Ge9.0_3d.pao		Ge9.0_3d_CH.pao

Benchmark calculations by the PBE19_3d pseudopotential

(1) Binding energy of the 3d state of a germanium atom in bulks
The binding energies of the 3d state of a germanium 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 Ge (J=5/2)	29.45a	30.03	Ge-4.dat , Ge-4-CH.dat
Bulk GeO2 (J=5/2)	32.90b	32.76	GeO2-4.dat , GeO2-4-CH.dat

^a R.D. Bringans, M.A. Olmstead, R.I.G. Uhrberg, and R.Z. Bachrach, Phys. Rev. B 36, 9569 (1987).
^b T.L. Barr, M. Mohsenian, and L.M. Chen, Appl. Surf. Sci. 51, 71 (1991).

Supplementary information for the GGA (PBE19_3d) pseudopotential