Abstract
In this paper, we present first-principles study of phase transition and cohesive energy of MgO. The calculations are performed on the basis of density functional theory (DFT) based on linear combination of atomic orbitals (LCAO) method. In the present calculations, the generalized gradient approximation (GGA) proposed by Perdew-Burke- Ernzerhof (PBE) and Becke's scheme are considered to treat the correlation and exchange effects respectively. The study reveals that the stable phase of MgO is B1. The study also suggests B1 to B2 phase transition at 260.75 GPa and 10.98 eV cohesive energy of MgO in the stable phase. The calculated data are found in good agreement with the previous theoretical and experimental investigations.
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