First‐principles calculations of the structural, electronic and optical properties of IIA–IV antifluorite compounds

Abstract

Abstract The structural, electronic and optical properties of the antifluorite semiconductors Mg 2 X (X = Si, Ge, Sn) have been studied using the full potential linearized augmented plane wave (FPLAPW) method. For treating the exchange‐correlation term, the local density approximation (LDA) has been chosen. The total energy approach is used to determine the equilibrium volume. The energy gap is found to be indirect for all the compounds. Results for electronic properties such as band structures, density of states and electronic charge densities are presented. The optical properties are derived and interpreted. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)