Study of MgO Under Pressure Structural and Electronic Properties

Abstract

In this study, the Density Function Theory (DFT), Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were used, based on the Siesta code, in order to study the magnesium oxide compound (MgO) and focus on the (B4) Wurtzite phase. This is to find the primary cell constants and energy gap at 0 pressure, which are consistent with previous results. The effect of pressure on the energy gap and the size of the primary cell as well as the dielectric constant were studied. The study also revealed that the (B4) phase can move to the (B2) phase at the pressure of 45.86 GPa and from the h-MgO phase to the (B2) phase at 70 GPa.