Calculation of Schottky Defect Formation Energies in Alkali Halides by Numerical Summation of Coulomb, Repulsive and Van Der Waals Interactions
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Date
2000-06
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Addis Ababa Universty
Abstract
Schottky formation energy of some sixteen alkali halides with NaCl structure and cluster size of
1728 ions was calculated using numerical summation of Coulomb, repulsive and Van der Waals
interaction. The energy difference between a cluster with a point defect and the corresponding
perfect cluster represents the formation energy of defects. It could be shown that the structure of
vacancies in the bulk and the surface position of the removed ion have a strong influence on the
formation energy Schottky defects.
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Keywords
Formation energy halides with NaCl