Abstract
Abstract A three-body interaction potential for the study of point defect properties in ionic crystals is proposed. This potential consists of long-range Coulomb and three-body interactions and short-range van der Waals' (vdW) attraction and overlap repulsion terms. In this potential, the three-body interactions are considered to arise from charge transfer due to the deformation of electron shells of overlapping ions. The vdW coefficients have been obtained from the Slater-Kirkwood variational method. This potential has been used for the first time to calculate the Schottky defect formation energies in solids with caesium chloride structure, namely caesium, thallium and ammonium halide crystals within the framework of the polarizable point-ion (PPI) model. It is shown that the proposed three-body force PPI (TPPI) model takes proper account of the elastic and dielectric properties of ionic solids. The calculated values of Schottky defect formation energies in caesium, thallium and ammonium halide crystals ...
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