Linearized augmented plane wave electronic structure calculations for MgO and CaO

We present full-potential self-consistent linearized augmented plane wave calculations for the electronic structure and total energy of MgO and CaO, within the local density approximation. Calculated equilibrium properties are in good agreement with experiment. We also consider the transition from the low-pressure sodium chloride (B1) structure to the high-pressure cesium chloride (B2) structure for MgO and CaO and the transition to the NiAs (B8) structures for MgO. -from Authors

Duke Scholars

Author Michael J Mehl Thomas Lord Department of Mechanical Engineering and Materia ...