First-principles calculations to investigate the structural, electronic and optical properties of Zn1-xMgx Te 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-xMgx Te ternary alloy are presented. The lattice parameter, bulk modulus, energy gap, refractive index, optical dielectric constant and effective masses for Zn1-xMgx Te 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. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.