Abstract
A valence-bond model is used to describe the crystal quantum-mechanically. The resultant energy expectation value is transformed into a classical one by means of a simplified dipolar model. For the numerical calculation, the zone centre optic frequencies are used as input parameters and the ionic charge, the force constant and the covalency parameter are evaluated for 30 compounds with zincblende and rocksalt structure respectively. In addition an ionicity scale based on the valence-bond model is presented which agrees fairly well with other ionicity scales.
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Renn, W. A polarizable point ion model for partially covalent semiconductors. Z Physik B 22, 319–326 (1975). https://doi.org/10.1007/BF01312801
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DOI: https://doi.org/10.1007/BF01312801