Abstract
In this article, structural and electronic properties of MgH2 have been studied. The aim behind this study was to find out the ground state crystal structure of MgH2. For the purpose, density functional theory (DFT)-based full-potential linearized augmented plane wave (FP-LAPW) calculations have been performed in three different space groups: P42/mnm (α-MgH2), Pa3 (β-MgH2) and Pbcn (γ-MgH2). It has been found that the ground state structure of MgH2 is α-MgH2. The present study shows that α-MgH2 transforms into γ-MgH2 at a pressure of 0.41 GPa. After further increase in pressure, γ-MgH2 transforms into β-MgH2 at a pressure of 3.67 GPa. The obtained results are in good agreement with previously reported experimental data. In all the studied phases, the behavior of MgH2 is insulating and its optical conductivity is around 6.0 eV. The α-MgH2 and γ-MgH2 are anisotropic materials while β-MgH2 is isotropic in nature.
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