Fully relativistic pseudopotentials of Pt for core level excitations

Fully relativistic pseudopotentials including the 4f, 5d, and 6s states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_4f) and GGA (PBE19_4f) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to a core hole, such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• Pt_CA19_4f.vps
• Pt_PBE19_4f.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 (=0,1,2,3,4). Since Pt_CA19_4f.vps and Pt_PBE19_4f.vps include the 4f, 5d and 6s states (24 electrons) as the valence states, the minimal basis set is Pt*.*_4f-s1d1f1. For calculations with a core hole, Pt*.*_4f_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 4f state. When a core hole is introduced in a certain platinum atom in your system by the penalty functional, Pt*.*_4f_CH.pao will be a more convergent basis set for the corresponding atom compared to Pt*.*_4f.pao.



Pt7.0_4f.pao		Pt7.0_4f_CH.pao
Pt8.0_4f.pao		Pt8.0_4f_CH.pao
Pt9.0_4f.pao		Pt9.0_4f_CH.pao

Benchmark calculations by the PBE19_4f pseudopotential

(1) Binding energy of the 4f state of a platinum atom in bulks
The binding energies of the 4f state of a platinum 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 Pt (4f7/2)	71.10a	71.14	PtFCC108.dat , PtFCC108_CH1.dat
Bulk Pt (4f5/2)	74.40a	74.53	PtFCC108.dat , PtFCC108_CH14.dat
Bulk PtO2 (4f7/2)	74.9b	74.36	PtO2_162.dat , PtO2_162_CH1.dat
Bulk PtO2 (4f5/2)	-	77.75	PtO2_162.dat , PtO2_162_CH14.dat

^a M. Romero, J. Majerus, P. Legare, N.J. Castellani, D.B. Leroy, Surf. Sci. 238, 163 (1990).
^b J.L.G. Fierro, J.M. Palacios, F. Tomas, Surf. Interface Anal. 13, 25 (1988).

Supplementary information for the GGA (PBE19_4f) pseudopotential