Impurity-vacancy interactions in the alkali halides

Abstract

The interaction energies of vacancies with divalent impurities are calculated using recently developed efficient computer simulation methods. The results show that nearest neighbour and next nearest neighbour complexes are roughly equally bound, thus emphasising the importance of including both types of defect pair in analyses of spin resonance and other experimental data on doped alkali halides. We also find that a simple Coulomb expression for defect interactions gives energies close to those obtained by the full calculation, for all but the nearest neighbour complex. This result encourages the use of Debye-Hückel treatments of defect activities in alkali halide crystals.