First-principles calculations to investigate the structural, electronic and optical properties of Zn1−xMgxTe ternary alloys

First-principles calculations based on the full potential muffin-tin orbitals method (FP-LMTO) within the local density approximation (LDA) and generalized gradient approximation (GGA) used to study the structural, electronic and optical properties of Zn1−xMgxTe ternary alloy are presented. The lattice parameter, bulk modulus, energy gap, refractive index, optical dielectric constant and effective masses for Zn1−xMgxTe ternary alloy with compositions x = 0, 0.25, 0.5, 0.75, 1 are investigated. The refractive index and optical dielectric constant using specific models are verified. Our calculated results are in good agreement with the available theoretical and experimental data.