Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
Estudio teórico de la estabilidad estructural, propiedades elásticas, electrónicas y termodinámicas de los compuestos ScxGa1 − x P por cálculos ab initio
Date
2016-07-11
2016-07-11
Author
Celin Mancera, William Enrique
López Pérez, William
González García, Alvaro
Ramírez Montes, Luz
González Hernández, Rafael J.
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Abstract
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 GGA approximations. To solve the Kohn-Sham equations, we implemented the accurate full-potential linearized augmented plane wave method. From the results obtained, it can be noted that for the 0x0.30 range, the most stable structure of ScxGa1 x P is the ZnS phase, and for the 0.30
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