Numerical Calculation of Schottky Defect Energies in Alkali Halides Interacting Via Coulomb Potential
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Date
1996-10
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Addis Ababa Universty
Abstract
The electrostatic energy of a cluster up to 2000 ions can be calculated by numerical summation of the Coulomb
interactions between all cluster ions. The energy difference between a cluster with a point defect and the
corresponding perfect cluster represents the formation energy of the defect. Formation energies of Schottky-like
defects in 16 alkali halides (Li-Rb, F-I) were calculated. It can be shown, that the relative positions of the
vacancies and the position of the removed ions on the surface have a strong influence on the energy of the
defect formation process.
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Keywords
Schottky Defect Energies