The first-principle calculation of F-centers in BaXY crystals (X, Y - F, Cl, Br, I)

Abstract

This paper presents the results of ab initio calculations of F centers in a number of crystals of mixed barium halides. The calculations were performed using the density functional method and the PBE0 hybrid functional. On the basis of the calculation results, layout of the location of the main levels of F centers in the band gap of the crystals under study was made.