|
This article is cited in 5 scientific papers (total in 5 papers)
Phase transitions
Electronic structural and bulk properties of ScSe: ab initio study
P. Bhardwaj, S. Singh High Pressure Research Lab., Department of Physics, Barkatullah University, Bhopal, India
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.
Received: 25.11.2015 Revised: 19.04.2016
Citation:
P. Bhardwaj, S. Singh, “Electronic structural and bulk properties of ScSe: ab initio study”, Fizika Tverdogo Tela, 58:10 (2016), 2008–2013; Phys. Solid State, 58:10 (2016), 2081–2087
Linking options:
https://www.mathnet.ru/eng/ftt9829 https://www.mathnet.ru/eng/ftt/v58/i10/p2008
|
Statistics & downloads: |
Abstract page: | 24 | Full-text PDF : | 9 |
|