Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
We carried out a theoretical study on the structural stability, elastic, electronic and thermodynamic properties of the ScxGa1 x P compound (x ¼ 0, 0.25, 0.50, 0.75 and 1) in the ZnS and NaCl crystallographic phases. For this purpose, we performed ab initio calculations using the DFT within LDA and...
- Autores:
-
Celin Mancera, William Enrique
López Pérez, William
González García, Alvaro
Ramírez Montes, Luz
González Hernández, Rafael J.
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2016
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/819
- Acceso en línea:
- https://hdl.handle.net/11323/819
https://repositorio.cuc.edu.co/
- Palabra clave:
- DFT
Electronic structure
GaP
Structural and elastic stability
Thermodynamic properties
- Rights
- openAccess
- License
- Atribución – No comercial – Compartir igual