An interatomic pair potential for cadmium selenide

A set of interatomic pair potentials for cadmium selenide were developed in a framework similar to that of the Born-Mayer model. It was shown that the simple approach can reproduce lattice and elastic properties and the phonon dispersion relation of wurtzite, zinc blende and rocksalt structures. Using these interatomic pair potentials, the pressure-induced phase transition from the fourfold-coordinate wurtzite structure to the sixfold-coordinate rocksalt structure at room temperature was calculated. The results verify the general applicability of the interatomic potential form used for all three structures studied.