Multiplet-Splitting of the Quasi-Atomic-Like Core-Valence-Valence Auger Spectra of Zinc Metal

Multiplet-splitting of the quasi-atomic-like core-valence-valence (CVV) Auger spectra of zinc metal is calculated by explicitly considering the so-called hole-hole interaction in the final valence states of the Auger transition. We assume that before the Auger transition occurs, the occupied valence states relax to screen the core-hole which results in a redistribution of the valence electrons, in particular within the atom that contains a hole in the core. The supercell method is used to calculate the electronic states concerned by the Auger transition, which is accomplished by the self-consistent full-potential linearized augmented plane wave method. In each supercell, one atom is considered to have a core-hole and many others without it. Due to the relaxation and screening, the valence states at the site of the Auger transition are more localized compared with those in the ground state metal. The multiplet peaks of the quasi-atomic-like CVV Auger spectra of zinc metal are obtained by calculating the Auger transition matrix elements between the referred states.