Fully relativistic pseudopotentials of Pd for core level excitations

Fully relativistic pseudopotentials including the 3d, 4s, 4p, 4d, and 5s states as valence electrons. generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_3d) and GGA (PBE19_3d) 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).


• Pd_CA19_3d.vps
• Pd_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 Pd_CA19_3d.vps and Pd_PBE19_3d.vps include the 3d, 4s, 4p, 4d, and 5s states (28 electrons) as the valence states, the minimal basis set is Pd*.*_3d-s2p1d2. For calculations with a core hole, Pd*.*_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 palladium atom in your system by the penalty functional, Pd*.*_3d_CH.pao will be a more convergent basis set for the corresponding atom compared to Pd*.*_3d.pao.



Pd7.0_3d.pao		Pd7.0_3d_CH.pao
Pd8.0_3d.pao		Pd8.0_3d_CH.pao
Pd9.0_3d.pao		Pd9.0_3d_CH.pao

Benchmark calculations by the PBE19_3d pseudopotential

(1) Binding energy of the 3d state of a palladium atom in bulks
The binding energies of the 3d state of a palladium 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 Pd (3d5/2)	335.08a, 335.19b, 335.7c	335.06	PdFCC32.dat , PdFCC32_CH1.dat
Bulk Pd (3d3/2)	340.4d, 340.5e	340.41	PdFCC32.dat , PdFCC32_CH10.dat
Pd2Si (3d5/2)	336.2f, 336.8g	336.48	Pd2Si-108.dat , Pd2Si-108_CH1.dat
Pd2Si (3d3/2)	-	341.84	Pd2Si-108.dat , Pd2Si-108_CH10.dat

^a C.J. Powell, J. Electron Spectrosc. Relat. Phenom. 185, 1 (2012).
^b R.J. Bird and P. Swift, J. Electron Spectrosc. Relat. Phenom. 21, 227 (1980).
^c J.C. Bertolini, P. Delichere, B.C. Khanra, J. Massardier, C. Noupa, and B. Tardy, Catal. Lett. 6, 215 (1990).
^d C.J. Jenks, S.-L. Chang, J.W. Anderegg, P.A. Thiel, and D.W. Lynch, Phys. Rev. B 54, 6301 (1996).
^e M.C. Militello and S.J. Simko, Surf. Sci. Spectra 3, 387 (1994).
^f V. Atzrodt, T. Wirth, and H. Lange, Phys. Status Solidi A 62, 531 (1980).
^g P.J. Grunthaner, F.J. Grunthaner, and A. Madhukar, J. Vac. Sci. Technol. 20, 680 (1982).

Supplementary information for the GGA (PBE19_3d) pseudopotential