Generalized gradient calculations of structural, electronic and optical properties of MgxCd1−xO oxides

Structural, electronic and optical properties of MgxCd1−xO (0 ≤ x ≤ 1) in rocksalt phase are calculated using full potential linearized augmented plane wave (FP-LAPW) method. MgxCd1−xO is semi metallic for magnesium lesser than 25% and is indirect band gap semiconductor otherwise. The lattice constants and band gap increases while the bulk moduli decreases with the increase in Mg. The electronic structure and density of states of these alloys are calculated in terms of the contribution of Cd-4d and 5s, O-2p and Mg-2p and 3s states. Optical properties in the incident photon energy range 0–30 eV shows that, direct band gap varies from 0.7 eV to 4.6 eV with the increase in magnesium. The real part of the complex dielectric constant decreases, while the imaginary part varies too as Mg increases. The results are compared with other available theoretical and experimental data.