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Abstract
A theoretical study has been made of the defect structure of calcium sulphide. Empirical interatomic potentials are obtained from the analysis of crystal data for calcium and sodium sulphides. Defect energies are calculated using the Harwell HADES program which is based on a generalized Mott—Littleton method. The results predict the dominance of Schottky disorder in the crystal. The activation energy for the migration of both anions and cations is calculated. The results are in good agreement with the experimental data, suggesting that vacancy migration predominates.
The results show that the ionic model works for sulphides, and its application to other chalcogenide systems is discussed.