Structural, electronic and optical calculations of Ca xZn 1−xO alloys: A first principles study

Abstract

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 Ca x Zn 1− x O 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 ε( ω), refractive index n ˜ ( ω ) including extinction coefficient k( ω), normal-incidence reflectivity R( ω), absorption coefficient α( ω) and optical conductivity σ( ω) are calculated and discussed in the incident photon energy range 0–45 eV.