Parameter‐Free Equation‐of‐State Calculations for MgO and ZrO ₂

Abstract

The electronic band structure of ZrO 2 is calculated for the fluorite structure using the self‐consistent augmented‐plane‐wave method in the muffin‐tin approximation. The crystal charge density is then site decomposed by fitting Slater orbitals to the wave functions in the muffin tins. The resultant charge densities for Zr 4+ and O 2− are then used in the Gordon‐Kim method to derive pair potentials, from which a number of structural, elastic, and thermodynamic properties are calculated and compared with experimental results and similar calculations for MgO.