Perturbation-theoretic-model approach to the study of alkali halides

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Abstract
Starting from the Hartree-Fock wave functions of the free ions a method is suggested to make a comprehensive calculation of the lattice static and dynamic properties of alkali halides. This is achieved through the intermediary of a model, the parameters of which are extracted from a first-principles calculation. It may be mentioned here that until now no calculation of lattice dynamics of alkali halides, without using any experimental input, has been reported. In the present calculation for the KCl crystal neither any measured property of the solid is used nor any parameter is varied arbitrarily to fit experiment. The calculated properties are found to agree quite satisfactorily with the measured ones.