Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles

Descripción del Articulo

El texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.
Detalles Bibliográficos
Autores: Gonzales-Ormeño, Pablo G., Mendoza, Miguel A., Schön, Cláudio G.
Formato: artículo
Fecha de Publicación:2022
Institución:Universidad Peruana de Ciencias Aplicadas
Repositorio:UPC-Institucional
Lenguaje:inglés
OAI Identifier:oai:repositorioacademico.upc.edu.pe:10757/659240
Enlace del recurso:http://hdl.handle.net/10757/659240
Nivel de acceso:acceso embargado
Materia:Enthalpy of formation
FP-LAPW
GaAs
Optical properties
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dc.title.es_PE.fl_str_mv Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
title Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
spellingShingle Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
Gonzales-Ormeño, Pablo G.
Enthalpy of formation
FP-LAPW
GaAs
Optical properties
title_short Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
title_full Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
title_fullStr Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
title_full_unstemmed Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
title_sort Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
author Gonzales-Ormeño, Pablo G.
author_facet Gonzales-Ormeño, Pablo G.
Mendoza, Miguel A.
Schön, Cláudio G.
author_role author
author2 Mendoza, Miguel A.
Schön, Cláudio G.
author2_role author
author
dc.contributor.author.fl_str_mv Gonzales-Ormeño, Pablo G.
Mendoza, Miguel A.
Schön, Cláudio G.
dc.subject.es_PE.fl_str_mv Enthalpy of formation
FP-LAPW
GaAs
Optical properties
topic Enthalpy of formation
FP-LAPW
GaAs
Optical properties
description El texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.
publishDate 2022
dc.date.accessioned.none.fl_str_mv 2022-03-04T12:17:45Z
dc.date.available.none.fl_str_mv 2022-03-04T12:17:45Z
dc.date.issued.fl_str_mv 2022-06-01
dc.type.es_PE.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.doi.none.fl_str_mv 10.1016/j.mtcomm.2022.103200
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/10757/659240
dc.identifier.eissn.none.fl_str_mv 23524928
dc.identifier.journal.es_PE.fl_str_mv Materials Today Communications
dc.identifier.eid.none.fl_str_mv 2-s2.0-85124457725
dc.identifier.scopusid.none.fl_str_mv SCOPUS_ID:85124457725
dc.identifier.pii.none.fl_str_mv S2352492822000769
dc.identifier.isni.none.fl_str_mv 0000 0001 2196 144X
identifier_str_mv 10.1016/j.mtcomm.2022.103200
23524928
Materials Today Communications
2-s2.0-85124457725
SCOPUS_ID:85124457725
S2352492822000769
0000 0001 2196 144X
url http://hdl.handle.net/10757/659240
dc.language.iso.es_PE.fl_str_mv eng
language eng
dc.relation.url.es_PE.fl_str_mv https://www.sciencedirect.com/science/article/abs/pii/S2352492822000769
dc.rights.es_PE.fl_str_mv info:eu-repo/semantics/embargoedAccess
dc.rights.*.fl_str_mv Attribution-NonCommercial-ShareAlike 4.0 International
dc.rights.uri.*.fl_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
eu_rights_str_mv embargoedAccess
rights_invalid_str_mv Attribution-NonCommercial-ShareAlike 4.0 International
http://creativecommons.org/licenses/by-nc-sa/4.0/
dc.format.es_PE.fl_str_mv application/html
dc.publisher.es_PE.fl_str_mv Elsevier Ltd
dc.source.es_PE.fl_str_mv Universidad Peruana de Ciencias Aplicadas (UPC)
Repositorio Académico - UPC
dc.source.none.fl_str_mv reponame:UPC-Institucional
instname:Universidad Peruana de Ciencias Aplicadas
instacron:UPC
instname_str Universidad Peruana de Ciencias Aplicadas
instacron_str UPC
institution UPC
reponame_str UPC-Institucional
collection UPC-Institucional
dc.source.journaltitle.none.fl_str_mv Materials Today Communications
dc.source.volume.none.fl_str_mv 31
bitstream.url.fl_str_mv https://repositorioacademico.upc.edu.pe/bitstream/10757/659240/2/license.txt
https://repositorioacademico.upc.edu.pe/bitstream/10757/659240/1/license_rdf
bitstream.checksum.fl_str_mv 8a4605be74aa9ea9d79846c1fba20a33
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spelling 77f20758eb9e5c8f9e8cce6b71ab922330002457a8e60ac2b25286236db5fb7e2fd300f38da9a42c8b429409cb3f4d82c842c2300Gonzales-Ormeño, Pablo G.Mendoza, Miguel A.Schön, Cláudio G.2022-03-04T12:17:45Z2022-03-04T12:17:45Z2022-06-0110.1016/j.mtcomm.2022.103200http://hdl.handle.net/10757/65924023524928Materials Today Communications2-s2.0-85124457725SCOPUS_ID:85124457725S23524928220007690000 0001 2196 144XEl texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.The electronic structure, band structure and optical properties of compounds GaAs(1−x)Mx (M = Fe,Cu), for x=0.25, 0.75, and 1 are discussed via Full-potential linearized augmented plane wave calculations. An increase in absorption in the visible spectrum is observed for all compounds, which, however, is associated with an increasingly metallic character as the metal concentration increases, to the point that compound GaFe is an indirect degenerate semiconductor. The addition of Fe and Cu to the compound decreases its stability, as demonstrated by the formation enthalpies, which become progressively more positive as the content in As is decreased. The calculations were performed using both the PBE and PBEsol exchange correlation potentials and the TB-mBJ method was used to verify the band structure obtained.Consejo Nacional de Ciencia, Tecnología e Innovación TecnológicaRevisón por paresapplication/htmlengElsevier Ltdhttps://www.sciencedirect.com/science/article/abs/pii/S2352492822000769info:eu-repo/semantics/embargoedAccessAttribution-NonCommercial-ShareAlike 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-sa/4.0/Universidad Peruana de Ciencias Aplicadas (UPC)Repositorio Académico - UPCMaterials Today Communications31reponame:UPC-Institucionalinstname:Universidad Peruana de Ciencias Aplicadasinstacron:UPCEnthalpy of formationFP-LAPWGaAsOptical propertiesThermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principlesinfo:eu-repo/semantics/articleLICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorioacademico.upc.edu.pe/bitstream/10757/659240/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52falseCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-81031https://repositorioacademico.upc.edu.pe/bitstream/10757/659240/1/license_rdf934f4ca17e109e0a05eaeaba504d7ce4MD51false10757/659240oai:repositorioacademico.upc.edu.pe:10757/6592402022-03-04 13:13:54.237Repositorio académico upcupc@openrepository.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Thermodynamic and optoelectronic properties of GaAs(1−x) Mx(M = Fe,Cu) ternary compounds via first principles
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