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

Abstract

Multiplet-splitting of the quasi-atomic-like core-valence-valence (CVV)Auger spectra ofzinc metal is calculated by explicitly considering the so-called hole-holeinteraction in the final valence states of the Auger transition. We assumethat before the Auger transition occurs, the occupied valencestates relax to screen the core-hole which results in a redistribution ofthe valence electrons, in particular within the atom that contains a hole inthe core. The supercell method is used to calculate the electronic statesconcerned by the Auger transition, which is accomplished by theself-consistent full-potential linearized augmented plane wave method.In each supercell, one atom is considered tohave a core-hole and many others without it. Due to relaxation andscreening, the valence states at the site of the Auger transition are morelocalized compared with those in the ground-state metal. The multiplet peaksof the quasi-atomic-like CVV Auger spectra of zinc metal are obtained bycalculating the Auger transition matrix elements between the referred states.