Electronic Structure and Dielectric Properties of Azides Ca(N3)2 and Sr(N3)2

Abstract

The paper presents a first-principle study of electronic structure and dielectric properties of calcium and strontium azides carried out in the framework of the density functional theory using a numerical pseudoatomic orbital basis set and a plane wave basis set. The band spectra and the nature of chemical bonding in these systems are considered. Theoretical values of high-frequency dielectric permittivity tensor and Born effective charges are calculated in the framework of density functional perturbation theory and are reported here for the first time.