Electronic structure of perovskite-type compounds

Abstract

Band structures are calculated for perovskite-type compounds KM${\mathrm{F}}_{3}$ (with M=Mn, Fe, Co, Ni, Cu, and Zn) on the basis of the extended H\"uckel tight-binding method and a partial density of states as well as a total density of states is presented for comparison with available experimental data. Our calculations, which are entirely based on first principles in the sense that empirical atomic data are not used, explain fairly well experiments obtained from ultraviolet photoelectron and x-ray spectroscopies. The important role of potassium ions in conduction bands is pointed out and discussed in connection with a multiple-scattering approach to x-ray-absorption processes reported previously.