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


• Al_CA19_2p.vps
• Al_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 Al_CA19_2p.vps and Al_PBE19_2p.vps include the 2p, 3s and 3p states (9 electrons) as the valence states, the minimal basis set is Al*.*_2p-s1p2. For calculations with a core hole, Al*.*_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 aluminum atom in your system by the penalty functional, Al*.*_2p_CH.pao will be a more convergent basis set for the corresponding atom compared to Al*.*_2p.pao.



Al7.0_2p.pao		Al7.0_2p_CH.pao
Al8.0_2p.pao		Al8.0_2p_CH.pao
Al9.0_2p.pao		Al9.0_2p_CH.pao

Benchmark calculations by the PBE19_2p pseudopotential

(1) Binding energy of the 2p state of an aluminum atom in bulks
The binding energies of the 2p state of an aluminum 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
Al (2p3/2)	72.8 a	72.65	AlFCC108.dat , AlFCC108-CH1.dat
Al (2p1/2)	73.3 a	73.16	AlFCC108.dat , AlFCC108-CH6.dat
Corundum Al2O3 (2p3/2)	74.7 b	75.90	Al2O3-2x2x1.dat , Al2O3-2x2x1-CH1.dat
Corundum Al2O3 (2p1/2)	-	76.40	Al2O3-2x2x1.dat , Al2O3-2x2x1-CH1.dat
Dialkyl-Al anion 1 (2p3/2)	74.0 c	73.98	Al1.dat , Al1-CH1.dat
Dialumane 2 (2p3/2)	75.4 c	74.36	Al2.dat , Al2-CH1.dat
Dialkylbromoalumane 3 (2p3/2)	76.1 c	75.33	Al3.dat , Al3-CH1.dat
Diamino-Al anion 4 (2p3/2)	73.8 c	73.83	Al4.dat , Al4-CH1.dat
Dialumane 5 (2p3/2)	74.8 c	74.51	Al5.dat , Al5-CH1.dat
diaminoiodoalumane dimer 6 (2p3/2)	75.2 c	75.06	Al6.dat , Al6-CH1.dat

^a C. Hinnen, D. Imbert, J.M. Siffre, and P. Marcus, Appl. Surf. Sci. 78, 219 (1994).
^b A.E. Hughes and B.A. Sexton, J. Electron Spectrosc. Relat. Phemon. 50, c15, (1990).
^c S. Kurumada et al., Chemistry-A European Journal 30, e202303073 (2024).

Supplementary information for the GGA (PBE19_2p) pseudopotential