Electronic structural and bulk properties of ScSe: ab initio study
- Авторлар: Bhardwaj P.1, Singh S.1
-
Мекемелер:
- High Pressure Research Lab., Department of Physics
- Шығарылым: Том 58, № 10 (2016)
- Беттер: 2081-2087
- Бөлім: Phase Transitions
- URL: https://journals.rcsi.science/1063-7834/article/view/198899
- DOI: https://doi.org/10.1134/S1063783416100097
- ID: 198899
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
P. Bhardwaj
High Pressure Research Lab., Department of Physics
Хат алмасуға жауапты Автор.
Email: purveebhardwaj@gmail.com
Үндістан, Bhopal
S. Singh
High Pressure Research Lab., Department of Physics
Email: purveebhardwaj@gmail.com
Үндістан, Bhopal
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