Defect properties of divalent metal oxides

Abstract

The Schottky defect formation energies in alkaline earth oxides have been calculated by using the modified polarizable point ion model and the three body force shell model (TSM). In these calculations the effect of long-range three-body interactions which arise due to deformation of the electron shells when the neighbouring ions overlap has been considered explicitly. The defect energies calculated from TSM reasonably agree with previously reported theoretical values. The three body forces, however, contribute about 5–10% to the defect energies.