Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study
We have carried out first-principles total-energy calculations in order to study the electronic structure and thermodynamic properties of In 1-xBxP semiconducting alloys using the GGA and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We hav...
- Autores:
-
González García, Alvaro
López Pérez, William
Palacio Mozo, Rommel
González Hernández, Rafael J
- Tipo de recurso:
- Article of journal
- Fecha de publicación:
- 2014
- Institución:
- Corporación Universidad de la Costa
- Repositorio:
- REDICUC - Repositorio CUC
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.cuc.edu.co:11323/4191
- Acceso en línea:
- https://hdl.handle.net/11323/4191
https://repositorio.cuc.edu.co/
- Palabra clave:
- Ab-initio calculations
Alloys
Electronic structure
Thermodynamic properties
Cálculos ab-initio
Aleaciones
Estructura electronica
Propiedades termodinamicas
- Rights
- openAccess
- License
- Attribution-NonCommercial-ShareAlike 4.0 International
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| dc.title.spa.fl_str_mv |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| dc.title.translated.spa.fl_str_mv |
Propiedades termodinámicas de las aleaciones semiconductoras in1-xbxp: un estudio de primeros principios |
| title |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| spellingShingle |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study Ab-initio calculations Alloys Electronic structure Thermodynamic properties Cálculos ab-initio Aleaciones Estructura electronica Propiedades termodinamicas |
| title_short |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| title_full |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| title_fullStr |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| title_full_unstemmed |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| title_sort |
Thermodynamic properties of in1-xbxp semiconducting alloys: a first-principles study |
| dc.creator.fl_str_mv |
González García, Alvaro López Pérez, William Palacio Mozo, Rommel González Hernández, Rafael J |
| dc.contributor.author.spa.fl_str_mv |
González García, Alvaro López Pérez, William Palacio Mozo, Rommel González Hernández, Rafael J |
| dc.subject.spa.fl_str_mv |
Ab-initio calculations Alloys Electronic structure Thermodynamic properties Cálculos ab-initio Aleaciones Estructura electronica Propiedades termodinamicas |
| topic |
Ab-initio calculations Alloys Electronic structure Thermodynamic properties Cálculos ab-initio Aleaciones Estructura electronica Propiedades termodinamicas |
| description |
We have carried out first-principles total-energy calculations in order to study the electronic structure and thermodynamic properties of In 1-xBxP semiconducting alloys using the GGA and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We have also taken into account the correlation effects of the 3d-In orbitals within the LDA+U method to calculate the band-gap energy. We use special quasirandom structures to investigate the effect of the substituent concentration on structural parameter, band gap energy, mixing enthalpy and phase diagram of In1-xBxP alloys for x = 0, 0.25, 0.50, 0.75 and 1. It is found that the lattice parameters of the In 1-xBxP alloys decrease with B-concentration, showing a negative deviation from Vegard's law, while the bulk modulus increases with composition x, showing a large deviation from the linear concentration dependence (LCD). The calculated band structure presents a similar behavior for any B-composition using LDA, PBE or LDA+U approach. Our results predict that the band-gap shows a x-dependent nonlinear behavior. Calculated band gaps also shows a transition from (Γ→Γ)-direct to (Γ→Δ)- indirect at x = 0.611 and 0.566 for LDA and PBE functionals, respectively. Our calculations predict that the In1-xBxP alloy to be stable at unusual high temperature for both LDA and PBE potentials. © 2014 Elsevier B.V. All rights reserved. |
| publishDate |
2014 |
| dc.date.issued.none.fl_str_mv |
2014 |
| dc.date.accessioned.none.fl_str_mv |
2019-05-17T14:17:52Z |
| dc.date.available.none.fl_str_mv |
2019-05-17T14:17:52Z |
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Artículo de revista |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
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http://purl.org/coar/resource_type/c_6501 |
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Text |
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info:eu-repo/semantics/article |
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http://purl.org/redcol/resource_type/ART |
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info:eu-repo/semantics/acceptedVersion |
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http://purl.org/coar/resource_type/c_6501 |
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09270256 |
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https://hdl.handle.net/11323/4191 |
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Corporación Universidad de la Costa |
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REDICUC - Repositorio CUC |
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https://repositorio.cuc.edu.co/ |
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09270256 Corporación Universidad de la Costa REDICUC - Repositorio CUC |
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https://hdl.handle.net/11323/4191 https://repositorio.cuc.edu.co/ |
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eng |
| language |
eng |
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Attribution-NonCommercial-ShareAlike 4.0 International |
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http://creativecommons.org/licenses/by-nc-sa/4.0/ |
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info:eu-repo/semantics/openAccess |
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openAccess |
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Universidad de la Costa |
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Corporación Universidad de la Costa |
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González García, AlvaroLópez Pérez, WilliamPalacio Mozo, RommelGonzález Hernández, Rafael J2019-05-17T14:17:52Z2019-05-17T14:17:52Z201409270256https://hdl.handle.net/11323/4191Corporación Universidad de la CostaREDICUC - Repositorio CUChttps://repositorio.cuc.edu.co/We have carried out first-principles total-energy calculations in order to study the electronic structure and thermodynamic properties of In 1-xBxP semiconducting alloys using the GGA and LDA formalisms within density functional theory (DFT) with a plane-wave ultrasoft pseudopotential scheme. We have also taken into account the correlation effects of the 3d-In orbitals within the LDA+U method to calculate the band-gap energy. We use special quasirandom structures to investigate the effect of the substituent concentration on structural parameter, band gap energy, mixing enthalpy and phase diagram of In1-xBxP alloys for x = 0, 0.25, 0.50, 0.75 and 1. It is found that the lattice parameters of the In 1-xBxP alloys decrease with B-concentration, showing a negative deviation from Vegard's law, while the bulk modulus increases with composition x, showing a large deviation from the linear concentration dependence (LCD). The calculated band structure presents a similar behavior for any B-composition using LDA, PBE or LDA+U approach. Our results predict that the band-gap shows a x-dependent nonlinear behavior. Calculated band gaps also shows a transition from (Γ→Γ)-direct to (Γ→Δ)- indirect at x = 0.611 and 0.566 for LDA and PBE functionals, respectively. Our calculations predict that the In1-xBxP alloy to be stable at unusual high temperature for both LDA and PBE potentials. © 2014 Elsevier B.V. All rights reserved.Hemos llevado a cabo cálculos de energía total de primeros principios para estudiar el Estructura electrónica y propiedades termodinámicas del semiconductor In 1-xBxP. aleaciones que utilizan los formalismos GGA y LDA dentro de la teoría funcional de la densidad (DFT) Con un esquema pseudopotencial ultrasoft de onda plana. También hemos tomado en cuenta los efectos de correlación de los orbitales 3d-In dentro del método LDA + U para calcular la energía de la brecha de banda. Usamos estructuras especiales cuasir aleatorias para investigar el efecto de la concentración de sustituyentes en el parámetro estructural, banda energía de separación, mezcla de entalpía y diagrama de fase de las aleaciones In1-xBxP para x = 0, 0.25, 0.50, 0.75 y 1. Se encuentra que los parámetros de red de las aleaciones In 1-xBxP disminuye con la concentración de B, mostrando una desviación negativa de la ley de Vegard, mientras que el módulo de volumen aumenta con la composición x, mostrando una gran desviación De la dependencia de la concentración lineal (LCD). La estructura de la banda calculada. presenta un comportamiento similar para cualquier composición B utilizando LDA, PBE o LDA + U enfoque. Nuestros resultados predicen que la brecha de banda muestra una no lineal dependiente de x comportamiento. Las brechas de banda calculadas también muestran una transición de (Γ → Γ) -directa a (Γ → Δ) - indirecto en x = 0.611 y 0.566 para las funciones LDA y PBE, respectivamente. Nuestros cálculos predicen que la aleación In1-xBxP se mantendrá estable en niveles inusuales Temperatura tanto para potenciales LDA como para PBE. © 2014 Elsevier B.V. Todos los derechos. reservado.González García, Alvaro-577111cf-cbe5-4fa5-8fd1-503c4bbf040e-0López Pérez, William-4357fa0d-5aec-4610-a554-3231f7337f5b-0Palacio Mozo, Rommel-381f8426-3a47-44f7-bc1e-aef388c0a595-0González Hernández, Rafael J-47836a79-8a31-4ba4-b27a-d1e0ef4dbcf2-0engUniversidad de la CostaAttribution-NonCommercial-ShareAlike 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-sa/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Ab-initio calculationsAlloysElectronic structureThermodynamic propertiesCálculos ab-initioAleacionesEstructura electronicaPropiedades termodinamicasThermodynamic properties of in1-xbxp semiconducting alloys: a first-principles studyPropiedades termodinámicas de las aleaciones semiconductoras in1-xbxp: un estudio de primeros principiosArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/acceptedVersionPublicationORIGINALThermodynamic properties of In1-xBxP semiconducting alloys.pdfThermodynamic properties of In1-xBxP semiconducting alloys.pdfapplication/pdf112280https://repositorio.cuc.edu.co/bitstreams/ff5bf50b-56b4-49c6-8130-993b194fa5d9/downloadc67e9c1a7111fefeac7e1c63fac8c821MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-81031https://repositorio.cuc.edu.co/bitstreams/e01471da-c5c7-48d7-b626-1827c5cb4399/download934f4ca17e109e0a05eaeaba504d7ce4MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.cuc.edu.co/bitstreams/64970dcc-cf63-4143-9b12-76e479b77877/download8a4605be74aa9ea9d79846c1fba20a33MD53THUMBNAILThermodynamic properties of In1-xBxP semiconducting alloys.pdf.jpgThermodynamic properties of In1-xBxP semiconducting alloys.pdf.jpgimage/jpeg45386https://repositorio.cuc.edu.co/bitstreams/665a755f-ada6-4c1f-9815-60f51b91ec66/download3861976566fbec91af57e81ade3bd32eMD55TEXTThermodynamic properties of In1-xBxP semiconducting alloys.pdf.txtThermodynamic properties of In1-xBxP semiconducting alloys.pdf.txttext/plain1761https://repositorio.cuc.edu.co/bitstreams/18ade14e-6acc-4ae8-9121-835366bc7d7c/download77e438d9d45be2a296f7c307ee81c0c0MD5611323/4191oai:repositorio.cuc.edu.co:11323/41912024-09-17 12:49:17.561http://creativecommons.org/licenses/by-nc-sa/4.0/Attribution-NonCommercial-ShareAlike 4.0 Internationalopen.accesshttps://repositorio.cuc.edu.coRepositorio de la Universidad de la Costa CUCrepdigital@cuc.edu.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 |