Structural, electronic and optical calculations of CaxZn1-xO alloys: A first principles study

First principles density functional calculations, using full potential linearized augmented plane wave (FP-LAPW) method, have been performed in order to investigate the structural, electronic and optical properties of CaxZn1-xO alloy in B1 (NaCl) phase. Dependence of structural parameters as well as the band gap values on the composition x have been analyzed in the range 0 <= x <= 1. Calculated electronic structure and the density of states of these alloys are discussed in terms of the contribution of Zn d, O p and Ca p and d states. Furthermore, optical properties such as complex dielectric constants epsilon(omega), refractive index (n) over tilde(omega) including extinction coefficient k(omega), normal-incidence reflectivity R(omega), absorption coefficient alpha(omega) and optical conductivity sigma(omega) are calculated and discussed in the incident photon energy range 0-45 eV. (C) 2009 Elsevier Ltd. All rights reserved.