Numerical Calculation of Schottky Defect Energies in Alkali Halides Interacting Via Coulomb Potential

No Thumbnail Available

Date

1996-10

Journal Title

Journal ISSN

Volume Title

Publisher

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.

Description

Keywords

Schottky Defect Energies

Citation

Collections