All-electron and pseudopotential study of MgO: Equation of state, anharmonicity, and stability

We have studied the high-pressure behavior of periclase (MgO) using density functional simulations within the generalized gradient approximation. The static and thermal $(P\ensuremath{-}V\ensuremath{-}T)$ equation of state, B1-B2 transition pressure, elastic constants, Gr\"uneisen parameter, and the... View More