Electronic structural and bulk properties of ScSe: ab initio study
作者： P. Bhardwaj , S. Singh
DOI: 10.1134/S1063783416100097
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摘要: Electronic, structural and bulk properties of scandium selenide, ScSe have been reported in the present paper. These studied using first principle calculations as well interionic potential model modified with covalency effect. The Gibbs free energy enthalpy show that compound undergoes a phase transition from NaCl-type structure to CsCl-type structure. stability is discussed terms electronic band density states. calculated equilibrium parameters are good agreement available experimental results.
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