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Schottky defect energy; rigid shell model; polarizable point ion model; three-body force shell model

A three-body force shell model (TSM) for the calculation of Schottky defect formation energies in solids with cesium chloride structure has been developed by incorporating the effects of long-range three-body interactions (TBI) in the shell model. These TBI in the defect lattice arise from the deformation of electron shells when the nearest neighbour ions get relaxed from their equilibrium position. This model has been used to calculate the cation and anion extraction and Schottky defect formation energies of CsCl, CsBr, CsI, TlCl, TlBr and NH₄Cl crystals. The calculated values of these defect properties agree reasonably well with their measured values.

V Mishra¹ S P Sanyal^{1 2} R K Singh^{1 3}

1. Department of Physics, Bhopal University, Bhopal - 462 026, India
2. Max-Planck-Institut fur Festkörperforschung, Heisenbergstraße 1, Stuttgart-80 - D-7000, Federal Republic of Germany
3. Centre for Science and Technology Development Studies, MAPCOST, Bhopal - 462 016, India

Published

February 1987

Manuscript received

19 May 1986

Manuscript revised

4 November 1986