Structural, electronic and optical properties of MgO: A DFT study

Abstract

In this study First-principles calculations of magnesium oxide (MgO) has been discussed. Its structural, electronic and optical properties under normal pressure have been reviewed thoroughly. The full relativistic version of the full-potential augmented plane-wave (FP-LAPW) method based on density functional theory, within the local density approximation (LDA) and the generalized gradient approximation (GGA) has been applied. All calculated equilibrium lattices, bulk modulus and band gap at zero pressure have been found to be in good agreement with the available data. Lattice parameters of MgO (a = b = c = 3.010) with the Muffin-Tin Radius (RMT) value 1.61. The normal pressure dependence of band gap and the static optical dielectric constant are portrayed in current study. MgO has been investigated using the periodic Hartree-Fock (HF) level of ab initio theory, together with the 1 × 1 supercell model. The current findings II-VI oxide have consistent with the fact that ionic compounds prefer a high coordination and the influence of the crystallographic structure is dominant on band structures, elastic constants, and optical properties as well. In nutshell the semiconductors MgO composed of zinc blend are very dominant in cement industry and different medical industrial applications point of view. Moreover, the current compound has the vital impact in drinking water, soil remediation and waste treatment industry.