Defect energetics in oxide materials from first principles

Abstract

We have made fully ab initio calculations on the energetics of defects in the oxide materials MgO and ${\mathrm{Li}}_2$O using a parallel computing methodology. The calculations, based on density functional and pseudopotential theory, yield results for the formation and migration energies of Schottky defects in MgO and Frenkel defects in ${\mathrm{Li}}_2$O which are in excellent accord with experiment. The work gives new insight into the defect-induced redistribution of valence electrons.