Quantum-mechanical cluster calculations and the Mott–Littleton methodology

Abstract

We present results of quantum-mechanical cluster calculations of defects in ionic solids. We show how such calculations may be carried out with Mott–Littleton methodologies, and how the results of the two approaches may be compared. We present applications to defects in MgO and to noble-gas solute atoms in UO₂. We conclude with a study of the calculations of effective ionisation energies using cluster methods.