Fully relativistic pseudopotentials of B for core level excitations

Fully relativistic pseudopotentials including all the electrons (1s, 2s, 2p), generated by the MBK (PRB 47, 6728 (1993)) scheme within LDA (CA19_1s) and GGA (PBE19_1s) which contain fully relativistic effects including spin-orbit coupling. The pseudopotentials will be used for calculating quantities related to core level excitations of the B-1s state such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).


• B_CA19_1s.vps
• B_PBE19_1s.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 B_CA19_1s.vps and B_PBE19_1s.vps include the 1s, 2s and 2p states (5 electrons) as the valence states, the minimal basis set is B*.*_1s-s2p1. For calculations with a core hole, B*.*_1s_CH.pao are provided, which were generated for an electronic configuration with a core hole of the 1s state. When a core hole is introduced in a certain boron atom in your system by the penalty functional, B*.*_1s_CH.pao will be a more convergent basis set for the corresponding atom compared to B*.*_1s.pao.



B7.0_1s.pao		B7.0_1s_CH.pao
B8.0_1s.pao		B8.0_1s_CH.pao
B9.0_1s.pao		B9.0_1s_CH.pao

Benchmark calculations by the PBE19_1s pseudopotential

(1) Binding energies of the 1s state of a boron atom in solids


The binding energies of the 1s state of a boron 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
CaB2	-	186.05	CaB2-3x3x3-IS.dat , CaB2-3x3x3-FS1.dat
MgB2	186.551a, 188.21b, 187.821c	186.06	MgB2-3x3x3-IS.dat , MgB2-3x3x3-FS1.dat
SrB2	-	186.27	SrB2-3x3x3-IS.dat , SrB2-3x3x3-FS1.dat
BeB2	-	186.32	BeB2-3x3x3-IS.dat , BeB2-3x3x3-FS1.dat
CaB6	186.774a, 187.04b	186.74	CaB6-2x2x2-IS.dat , CaB6-2x2x2-FS1.dat
TiB2	187.5A,5a	187.21	TiB2-3x3x3-IS.dat , TiB2-3x3x3-FS1.dat
LaB6	187.26a, 187.56b, 188.26c	186.74	LaB6-2x2x2-IS.dat , LaB6-2x2x2-FS1.dat
CrB2	188.0A,7a, 188.27b	187.66 (↑ spin), 187.63 (↓ spin)	CrB2-3x3x3-IS.dat , CrB2-3x3x3-FS1.dat CrB2-3x3x3-FS2.dat
AlB2	188.5A,8a, 187.088b	187.66	AlB2-3x3x3-IS.dat , AlB2-3x3x3-FS1.dat
HfB2	188.3A,9a, 188.49b	187.71	HfB2-3x3x3-IS.dat , HfB2-3x3x3-FS1.dat
ZrB2	187.811c, 187.910a	187.75	ZrB2-4.dat , ZrB2-4-CH.dat
Fe2B	188.4A,11a, 188.311b	187.76 (↑ spin), 187.86 (↓ spin)	Fe2B-2x2x2-IS.dat , Fe2B-2x2x2-FS1.dat Fe2B-2x2x2-FS2.dat
FeB	187.9A,12a, 187.911b,12b	187.81 (↑ spin), 187.84 (↓ spin)	FeB-3x3x1-IS.dat , FeB-3x3x1-FS1.dat FeB-3x3x1-FS2.dat
MnB2	187.2A,13a	187.88 (↑ spin), 187.80 (↓ spin)	MnB2-3x3x3-IS.dat , MnB2-3x3x3-FS1.dat MnB2-3x3x3-FS2.dat
B4C	186.514a, 186.914b, 188.1214c	188.15 (site 61), 187.56 (site 73)	B4C-3x3x2-IS.dat , B4C-3x3x2-FS-61.dat B4C-3x3x2-FS-73.dat
VB2	188.3A,15a, 187.815b	187.87	VB2-3x3x3-IS.dat , VB2-3x3x3-FS1.dat
Co2B	189.1A,16a, 187.716b	187.94 (↑ spin), 187.97 (↓ spin)	Co2B-2x2x2-IS.dat , Co2B-2x2x2-FS1.dat Co2B-2x2x2-FS2.dat
KBH4	187.417a, 187.517b	187.96	KBH4-3x3x2-IS.dat , KBH4-3x3x2-FS1.dat
NaBH4	187.214a,18a, 188.518b	188.00	NaBH4-3x3x2-IS.dat , NaBH4-3x3x2-FS1.dat
CoB	188.1A,19a	188.05 (↑ spin), 188.05 (↓ spin)	CoB-2x3x2-IS.dat , CoB-2x3x2-FS1.dat CoB-2x3x2-FS2.dat
Boron	189.06b, 190.06b, 187.314a,20a, 186.420b, 186.518b,20c, 188.414b,20d, 187.820e	189.30 (site 196), 187.71 (site 211)	B-mp160-3x3x1-IS.dat , B-mp160-3x3x1-FS-B196.dat , B-mp160-3x3x1-FS-B211.dat
LiBO2	191.821a, 191.821b	189.91	LiBO2-4x4x3-IS.dat , LiBO2-4x4x3-FS1.dat
Hexagonal BN	190.622a, 190.322b	190.19	h-BN-6x6x3.dat , h-BN-6x6x3-CH.dat
B2O3	193.723a, 193.723b, 193.623c, 193.323d, 193.118b,23e, 192.023f, 192.423g	192.64	B2O3-3x3x2-IS.dat , B2O3-3x3x2-FS1.dat
B(OH)3	193.724a, 193.224b, 193.014a,24c, 193.018b,24d, 192.823a,24e, 193.624f, 193.424g	193.19	B-O3H3-2x2x2-IS.dat , B-O3H3-2x2x2-FS.dat
NaBF4	194.925a, 194.914a,25b, 195.824f,25c	193.19	NaBF4-3x3x3-IS.dat , NaBF4-3x3x3-FS1.dat

Note that we adjusted the reference value to 284.8 eV when the energy was calibrated by the C-1s state of adventitious carbon in the experiments.
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Figure: Comparison of experimental and calculated values for XPS binding energies of B-1s for 23 boron materials. The mean absolute deviation, MAD, of the experimental (mean) and calculated (mean) values is 0.49 eV, and the standard deviation, SD, is 0.66 eV.

Supplementary information for the GGA (PBE19_1s) pseudopotential