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 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

• 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