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...

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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:11323/4209

Acceso en línea:

https://hdl.handle.net/11323/4209
https://repositorio.cuc.edu.co/

Palabra clave:

DFT
Electronic structure
GaP
Structural and elastic stability
Thermodynamic properties
Estructura electronica
Brecha
Estabilidad estructural y elástica
Propiedades termodinamicas

Rights

openAccess

License

Attribution-NonCommercial-ShareAlike 4.0 International