The breathing shell model calculation of the relative stability of structure of alkali halide crystals

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Abstract
In the breathing shell model (bsm) the many-body interactions generated by the 'breathing' motion of the ions do not vanish for an alkali halide crystal under homogeneous deformation and hence contribute to many static properties of the lattice. Though this model has been quite successful in the region of lattice dynamics, no attempt has been made to apply them to lattice statics, except in so far as the elastic properties and indirectly the dielectric properties are concerned. It is now well known that no reasonable two-body central interaction is able to predict the correct structure for the caesium chloride structure alkali halides. The authors see whether the many-body interactions bsm purports to describe can yield the correct structure for them and at the same time explain the stability of the other members of the group. The results of the calculation show that within certain limitations bsm correctly predicts the structure of all the alkali halides considered in the present investigation.