Theory of core-hole effects in1score-level spectroscopy of the first-row elements

Abstract

The $1s$ core-level excited spectra in LiF, BeO, cubic BN, $\mathrm{Ca}{\mathrm{B}}_6$, $\mathrm{Mg}{\mathrm{B}}_2$, SiC, diamond, and ${\mathrm{C}}_3{\mathrm{N}}_4$ were calculated using an ab initio pseudopotential plane wave method and a projector augmented wave reconstruction. Core-hole effects were investigated through a detailed examination of spectral differences between theoretical results from standard ground state calculations and from supercell calculations that included the core hole. A quantitative analysis reveals a relationship between core-hole strength and the valence charge population.