Calculations of intrinsic defect energies in the alkali halides

Abstract

Energies of formation and migration for Schottky and Frenkel defects in all the alkali halide crystals are calculated from a set of potentials by Sangster and Atwood (1978) and compared with parallel studies using different potential models. Some estimates of volumes of formation and migration obtained by studying variations in the energies with isotropic strains are also presented. For CsCl-structure crystals it is found that in general self-interstitials prefer distorted tetrahedral sites to face- and edge-centred sites but split interstitialcies provide the lowest-energy configurations.