Ab initio study of F-centers in alkali halides

Autores
Hoya, Joaquín; Laborde, J. I.; Richard, Diego; Rentería, Mario
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine the spatial electronic charge density and band structure of the studied systems we used the Augmented Plane Waves plus local orbital (APW + lo) method in the framework of the Density Functional Theory (DFT), considering the Wu and Cohen parametrization of the generalized gradient approximation (WCGGA) for the exchange and correlation energy, and the modification of Tran and Blaha to the Becke and Johnson exchange potential (mBJ method). We discuss the improvements in the description of the defect levels induced by the vacancies using mBJ compared to WCGGA. Additionally, we revisit the experiment to perform a new determination of the UV/Vis absorption energies in F-centers. In the theoretical framework used, we demonstrate that the bound electron at the F-center is localized within a sphere with diameter twice the lattice parameter. From the comparison of our theoretical predictions with the Mollwo-Ivey relation that comes from this new experiment, we show that the mBJ method predicts accurately the energy band gaps and gives better energy values for the s-p transitions that give rise to the optical absorption energies.
Fil: Hoya, Joaquín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Laborde, J. I.. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Richard, Diego. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Materia
Ab Initio
Alkali Halide
Defect Level
Dft
F-Center
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/50037
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/50037
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio study of F-centers in alkali halidesHoya, JoaquínLaborde, J. I.Richard, DiegoRentería, MarioAb InitioAlkali HalideDefect LevelDftF-Centerhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine the spatial electronic charge density and band structure of the studied systems we used the Augmented Plane Waves plus local orbital (APW + lo) method in the framework of the Density Functional Theory (DFT), considering the Wu and Cohen parametrization of the generalized gradient approximation (WCGGA) for the exchange and correlation energy, and the modification of Tran and Blaha to the Becke and Johnson exchange potential (mBJ method). We discuss the improvements in the description of the defect levels induced by the vacancies using mBJ compared to WCGGA. Additionally, we revisit the experiment to perform a new determination of the UV/Vis absorption energies in F-centers. In the theoretical framework used, we demonstrate that the bound electron at the F-center is localized within a sphere with diameter twice the lattice parameter. From the comparison of our theoretical predictions with the Mollwo-Ivey relation that comes from this new experiment, we show that the mBJ method predicts accurately the energy band gaps and gives better energy values for the s-p transitions that give rise to the optical absorption energies.Fil: Hoya, Joaquín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Laborde, J. I.. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Richard, Diego. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaFil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; ArgentinaElsevier2017-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/50037Hoya, Joaquín; Laborde, J. I.; Richard, Diego; Rentería, Mario; Ab initio study of F-centers in alkali halides; Elsevier; Computacional Materials Science; 139; 11-2017; 1-70927-0256CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025617303762info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2017.07.015info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:15:33Zoai:ri.conicet.gov.ar:11336/50037instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:15:33.619CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio study of F-centers in alkali halides
title Ab initio study of F-centers in alkali halides
spellingShingle Ab initio study of F-centers in alkali halides
Hoya, Joaquín
Ab Initio
Alkali Halide
Defect Level
Dft
F-Center
title_short Ab initio study of F-centers in alkali halides
title_full Ab initio study of F-centers in alkali halides
title_fullStr Ab initio study of F-centers in alkali halides
title_full_unstemmed Ab initio study of F-centers in alkali halides
title_sort Ab initio study of F-centers in alkali halides
dc.creator.none.fl_str_mv Hoya, Joaquín
Laborde, J. I.
Richard, Diego
Rentería, Mario
author Hoya, Joaquín
author_facet Hoya, Joaquín
Laborde, J. I.
Richard, Diego
Rentería, Mario
author_role author
author2 Laborde, J. I.
Richard, Diego
Rentería, Mario
author2_role author
author
author
dc.subject.none.fl_str_mv Ab Initio
Alkali Halide
Defect Level
Dft
F-Center
topic Ab Initio
Alkali Halide
Defect Level
Dft
F-Center
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine the spatial electronic charge density and band structure of the studied systems we used the Augmented Plane Waves plus local orbital (APW + lo) method in the framework of the Density Functional Theory (DFT), considering the Wu and Cohen parametrization of the generalized gradient approximation (WCGGA) for the exchange and correlation energy, and the modification of Tran and Blaha to the Becke and Johnson exchange potential (mBJ method). We discuss the improvements in the description of the defect levels induced by the vacancies using mBJ compared to WCGGA. Additionally, we revisit the experiment to perform a new determination of the UV/Vis absorption energies in F-centers. In the theoretical framework used, we demonstrate that the bound electron at the F-center is localized within a sphere with diameter twice the lattice parameter. From the comparison of our theoretical predictions with the Mollwo-Ivey relation that comes from this new experiment, we show that the mBJ method predicts accurately the energy band gaps and gives better energy values for the s-p transitions that give rise to the optical absorption energies.
Fil: Hoya, Joaquín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Laborde, J. I.. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Richard, Diego. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Departamento de Física; Argentina
description The structural and electronic properties of an electron trapped at vacant anion site in alkali halides are investigated using first principles electronic structure calculations with the supercell method. In order to determine the spatial electronic charge density and band structure of the studied systems we used the Augmented Plane Waves plus local orbital (APW + lo) method in the framework of the Density Functional Theory (DFT), considering the Wu and Cohen parametrization of the generalized gradient approximation (WCGGA) for the exchange and correlation energy, and the modification of Tran and Blaha to the Becke and Johnson exchange potential (mBJ method). We discuss the improvements in the description of the defect levels induced by the vacancies using mBJ compared to WCGGA. Additionally, we revisit the experiment to perform a new determination of the UV/Vis absorption energies in F-centers. In the theoretical framework used, we demonstrate that the bound electron at the F-center is localized within a sphere with diameter twice the lattice parameter. From the comparison of our theoretical predictions with the Mollwo-Ivey relation that comes from this new experiment, we show that the mBJ method predicts accurately the energy band gaps and gives better energy values for the s-p transitions that give rise to the optical absorption energies.
publishDate 2017
dc.date.none.fl_str_mv 2017-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/50037
Hoya, Joaquín; Laborde, J. I.; Richard, Diego; Rentería, Mario; Ab initio study of F-centers in alkali halides; Elsevier; Computacional Materials Science; 139; 11-2017; 1-7
0927-0256
CONICET Digital
CONICET
url http://hdl.handle.net/11336/50037
identifier_str_mv Hoya, Joaquín; Laborde, J. I.; Richard, Diego; Rentería, Mario; Ab initio study of F-centers in alkali halides; Elsevier; Computacional Materials Science; 139; 11-2017; 1-7
0927-0256
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0927025617303762
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2017.07.015
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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