Structural and optical properties of Wurtzite phase MgO: first principles calculation

Abstract

The pseudo ab initio ability is based on density function theory (DFT), use of generalized gradient approximation (GGA), local density approximation (LDA).We use of the Siesta symbol for the first time in studying this particular compound and the wurtzite phase that enabled us to find the structural and optical properties of MgO in its crystal structure (B4) wurtzite. Where the structural results indicated that the wurtzite phase has lattice constants very close to what was found previously in applied studies, and all the calculated properties such as absorption coefficient, reflectivity, extinction, refractive index, imaginary and real part of the constant show that the dielectric has an energy gap greater than 3.27 eV, meaning that it can be used in applications in the ultraviolet (UV) region, and all properties calculated by approximation (GGA) give slightly better results than the use case approximation (LDA).The results obtained when we study the compound MgO wurtzite are a reference for further theoretical and experimental studies.