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Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations


Celin Mancera, William Enrique
López Pérez, William
González García, Alvaro
Ramírez Montes, Luz
González Hernández, Rafael J.

Artículo de revista

2016-07-11

Computational Condensed Matter

23522143

DFTBuscar en Repositorio UMECIT
Electronic structureBuscar en Repositorio UMECIT
GaPBuscar en Repositorio UMECIT
Structural and elastic stabilityBuscar en Repositorio UMECIT
Thermodynamic propertiesBuscar en Repositorio UMECIT

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<x1 interval, the most stable structure is the NaCl phase. The structural results also show a phase transition from the ZnS to NaCl at a pressure of ~ 2.84 GPa for a Sc concentration value of 25%. Electronic band structure analysis shows that in the ZnS phase, for a 25% of Sc concentration, ScxGa1 x P is a direct semiconductor, and from 50% to 100% concentrations in the NaCl phase, the compound exhibits a metallic behavior. Calculated phase diagrams predict ScxGa1 x P to be stable as homogeneous alloy phases at high temperature for both ZnS and NaCl phases

http://hdl.handle.net/11323/819

  • Artículos científicos [2636]

Descripción: Theoretical study of structural stability.pdf
Título: Theoretical study of structural stability.pdf
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