Pressure Effect on Structural, Electronic and optical properties of Zinc blend MgO solid solution

Abstract

First principles total energy calculations were carried out to investigate structural, electronic and optical properties of zinc-blend (ZB) MgO solid solution. Firstly, we have calculated lattice parameters a0(A ° ), bulk modulus B in GPa and pressure derivative B'(GPa). The direct and indirect band-gap energies were calculated for this material. Total and partial densities of states are depicted in Fig. 2. Secondly, we have examined the pressure effects on the electronic properties. We have varied the pressure from hydrostatic pressure to 350 GPa. Linear coefficients α and β of band gaps are calculated. Finally, the optical properties were investigated under hydrostatic pressure and under a pressure of 300 GPa, where the refractive index n, the optical conductivity in (1/Ω.cm), the real part e1 and imaginary part e2 of the dielectric function are presented. Results obtained are discussed and compared with other available theoretical and experimental results.