An extended deformable shell model for ionic crystals including quadrupolar deformation of the charge cloud

It is well known that the dipolar and scalar deformation of the charge cloud around an ion in ionic crystals are quite significant in describing the different lattice mechanical properties. Even after the inclusion of the above deformations systematic discrepancies between theory and experiment persist. An attempt is made to incorporate the effect of the quadrupolar distortion of the charge cloud in the framework of the deformable shell model. All the relevant equations and lattice sums are evaluated for the CsCl structure and a preliminary application of the complete model which takes into account simultaneously the scalar, the dipolar and the quadrupolar deformation considered for a CsCl structure crystal. So far there is no estimate of the effect of the quadrupolar distortion on the different properties of a crystal belonging to CsCl structure. The calculation indicates that the effect is quite considerable for certain properties and its inclusion improves the overall agreement with experiment.