ATOMISTIC CALCULATIONS OF DEFECTS IN IONIC SOLIDS - THEIR DEVELOPMENTAND THEIR SIGNIFICANCE

The paper briefly reviews the development of the atomistic method of c alculating the properties of defects in ionic crystals, as it derives from the early work of Mott and Littleton. The physical principles and assumptions of the method are described, although the main emphasis i s on the development of the technique. It is pointed out that appeal t o the quasi-harmonic approximation has made it possible to extend the technique so that the characteristics of defects can now be successful ly obtained as functions of temperature. The insights into atomic tran sport phenomena which these calculations provide are illustrated by th ree examples.