Fully relativistic pseudopotentials of Li for core level excitations
Fully relativistic pseudopotentials including all the electrons (1s, 2s),
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 Li-1s state
such as the binding energy of core state measured in X-ray photoelectron spectroscopy (XPS).
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 Li_CA19_1s.vps and Li_PBE19_1s.vps include the 1s and 2s states (3 electrons)
as the valence states, the minimal basis set is Li*.*_1s-s2.
For calculations with a core hole, Li*.*_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 lithium atom in your system
by the penalty functional, Li*.*_1s_CH.pao will be a more convergent basis set for
the corresponding atom compared to Li*.*_1s.pao.
Benchmark calculations by the PBE19_1s pseudopotential
(1) Binding energy of the 1s state of a lithium atom in solids
The binding energies of the 1s state of a lithium 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.
a H. Ota et al., J. Electrochem. Soc. 151, A437 (2004).
b L. Suo et al., Nat. Commun. 4, 1481 (2013).
c Chul-un Ro and R.W. Linton, Surface Science Spectra 1, 277 (1992).
d Qi-Hui Wu, A. Thissen, W. Jaegermann, Appl. Surf. Sci. 250, 5762 (2005).