Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg3

Abstract

A theoretical study of structural, elastic, electronic and optical properties of the cubic antiperovskite SbNMg3 is presented using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). Results are given for lattice constant, elastic constants and their pressure dependence. Band structure, density of states and pressure coefficients of energy gaps are also given. Furthermore, the optical reflectivity, refractive index, extinction coefficient, dielectric function and electron energy loss are calculated for radiation up to 30eV. The results are compared with the available theoretical and experimental data.