First-Principles Study of Electronic Structure of Cubic Perovskite-Like Fluorides

Abstract

The electronic density of states of cubic perovskite-like fluorides has been evaluated by means of the projector augmented waves (PAW) within the local density approximation (LDA). For the first time the improved electronic energy bands have been calculated using the GW approximation. Ground-state and quasiparticle calculations have been done with the ABINIT code. Combined analysis of the densities of electronic states and obtained electron energy spectra makes it possible to draw conclusions regarding the possibility of the phenomenon of core-valence luminescence in the considered crystals.