Fully relativistic pseudopotentials of Ir 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).


• Ir_CA19_4f.vps
• Ir_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). Since Ir_CA19_4f.vps and Ir_PBE19_4f.vps include the 4f, 5d, and 6s states (23 electrons) as the valence states, the minimal basis set is Ir*.*_4f-s1d1f1. For calculations with a core hole, Ir*.*_4f_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 4f state. When a core hole for the 4f states is introduced in a certain iridium atom in your system by the penalty functional, Ir*.*_4f_CH.pao will be a more convergent basis set for the corresponding atom compared to Ir*.*_4f.pao.



Ir7.0_4f.pao		Ir7.0_4f_CH.pao
Ir8.0_4f.pao		Ir8.0_4f_CH.pao
Ir9.0_4f.pao		Ir9.0_4f_CH.pao

Benchmark calculations by the PBE19_4f pseudopotential

(1) Binding energy of the 4f state of an iridium atom in bulks
The binding energies of the 4f state of an iridium 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	Experiments (eV)	Calculations (eV)	Input files
Bulk Ir (4f7/2)	60.8a	60.76	IrFCC32.dat , IrFCC32-CH1.dat
Bulk Ir (4f5/2)	63.8a	63.83	IrFCC32.dat , IrFCC32-CH14.dat
Bulk IrO2 (4f7/2)	61.9a	61.38	IrO2-2x2x3.dat , IrO2-2x2x3-CH1.dat
Bulk IrO2 (4f5/2)	64.9a	64.47	IrO2-2x2x3.dat , IrO2-2x2x3-CH14.dat

^a S.J. Freakley, J. Ruiz-Esquius, and D.J. Morgan, Surface and Interface Analysis 49, 794 (2017).

Supplementary information for the GGA (PBE19_4f) pseudopotential