Static and thermophysical properties of chalcogenide crystals with NaCl structure

Abstract

In the present communication an analysis of interionic potentials in fourteen chalcogenide crystals has been performed. This interionic potential has been used to predict the values of cohesive energy, isothermal bulk modulus and the pressure derivatives of bulk modulus in the solids under study. The many body interaction (MBI) effects have been taken into account within the framework of Hafemeister Zarht potential. Instead of using BM potential the Hafemeister-Zarht (HZ) type short range overlap potential has been considered between nearest as well as between next nearest neighbour ions. The short-range interactions, effective up to second neighbours are treated by considering the hardness parameter as an ionic property. The hardness parameter ρ ij is evaluated using the data on overlap integrals. The results achieved in the present study are generally in good agreement with available experimental data. Values of cohesive energy, bulk modulus and its pressure derivatives calculated by previous investigators have also been shown for the sake of comparison.