Abstract
We present an ab initio calculation of structural properties of MgO in the rocksalt and CsCl structures. We employ the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) in the generalized gradient approximation (GGA). The agreement between our results and experiment concerning the lattice constant, bulk modulus and pressure derivative of bulk modulus for rocksalt MgO is better than 2, 9 and 2%, respectively. Our results for CsCl MgO are predictions. The pressure for the rocksalt to CsCl transition is found to be 611.12 GPa showing thus a remarkable stability range of MgO in the rocksalt structure.
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