A large unit cell semiempirical molecular orbital approach to the properties of solids. III. Ionic crystals: lithium fluoride and potassium chloride

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Abstract
For pt.II see ibid., vol.12, p.2497 (1979). A large unit cell-complete neglect of differential overlap (LUC-CNDO) method has been used to predict some properties of lithium fluoride and potassium chloride crystals. A 16 atom cell and a parameter set chosen to match the properties of the relevant diatomic molecules form a basis for the calculation. The results are compared with predictions from a 27 atom cluster model, with previous band-structure calculations and with experiment. It is concluded that the approach has great potential for the study of ionic solids with and without defects.