Structural, electronic and optical calculations of CaxZn1−xO alloys: A first principles study Original Research Article

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 Cax Zn1−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 View the MathML sourcen˜(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.