Computational Electronic Study of ScS

Abstract Pressure-induced structural and electronic properties of ScS have been investigated. These properties have been studied using first principle calculations as well as interionic potential model modified with covalency effect. Gibbs free energy and enthalpy calculations show that present compounds undergo a structural phase transition from NaCl-type structure to CsCl-type structure. The electronic band structure and density of states of the ScSe have also been reported. The calculated equilibrium structural parameters are in good agreement with the available experimental results.

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