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Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations
dc.contributor.author | Celin Mancera, William Enrique | spa |
dc.contributor.author | López Pérez, William | spa |
dc.contributor.author | González García, Alvaro | spa |
dc.contributor.author | Ramírez Montes, Luz | spa |
dc.contributor.author | González Hernández, Rafael J. | spa |
dc.date.accessioned | 2018-11-09T19:46:54Z | |
dc.date.available | 2018-11-09T19:46:54Z | |
dc.date.issued | 2016-07-11 | |
dc.identifier.issn | 23522143 | spa |
dc.identifier.uri | http://hdl.handle.net/11323/819 | spa |
dc.description.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<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 | spa |
dc.language.iso | eng | |
dc.publisher | Computational Condensed Matter | spa |
dc.rights | Atribución – No comercial – Compartir igual | spa |
dc.subject | DFT | eng |
dc.subject | Electronic structure | eng |
dc.subject | GaP | eng |
dc.subject | Structural and elastic stability | eng |
dc.subject | Thermodynamic properties | eng |
dc.title | Theoretical study of structural stability, elastic, electronic and thermodynamic properties of ScxGa1−x P compounds by ab initio calculations | eng |
dc.type | Artículo de revista | spa |
dc.rights.accessrights | info:eu-repo/semantics/openAccess | spa |
dc.identifier.instname | Corporación Universidad de la Costa | spa |
dc.identifier.reponame | REDICUC - Repositorio CUC | spa |
dc.identifier.repourl | https://repositorio.cuc.edu.co/ | spa |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | spa |
dc.type.content | Text | spa |
dc.type.driver | info:eu-repo/semantics/article | spa |
dc.type.redcol | http://purl.org/redcol/resource_type/ART | spa |
dc.type.version | info:eu-repo/semantics/acceptedVersion | spa |
dc.type.coarversion | http://purl.org/coar/version/c_ab4af688f83e57aa | spa |
dc.rights.coar | http://purl.org/coar/access_right/c_abf2 | spa |
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