Browsing by Author "Ayana, Tamiru"

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    Numerical Calculation of Schottky Defect Energies in Alkali Halides Interacting Via Coulomb Potential
    (Addis Ababa Universty, 1996-10) Ayana, Tamiru; Marx, Veit (PhD)
    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.