Electronic structural and bulk properties of ScSe: ab initio study

Abstract

Electronic, structural and bulk properties of scandium selenide, ScSe have been reported in the present paper. These properties have been studied using first principle calculations as well as the interionic potential model modified with covalency effect. The Gibbs free energy and enthalpy calculations show that present compound undergoes a structural phase transition from the NaCl-type structure to the CsCl-type structure. The stability of the present compound is discussed in terms of electronic band structure and density of states. The calculated equilibrium structural parameters are in a good agreement with the available experimental results.