Charge localization in Co-doped ceria with oxygen vacancies

Autores
Murgida, Gustavo Ezequiel; Vildosola, Veronica Laura; Ferrari, Valeria Paola; Llois, Ana Maria
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this paper we report density functional theory (DFT) calculations on bulk cerium oxide (ceria) doped with magnetic impurities of cobalt atoms in the presence of oxygen vacancies. Using the framework of the DFT+U approach to take into account the effects of electronic correlations in the Ce 4f states, we evaluate the relative stability of different configurations of vacancies. We show that, within the approximations considered, the vacancies tend to locate close to the Co impurities. In addition, we address the issue of the charge localization that takes place due to de-oxygenation processes, finding that the excess electrons reside at Ce atoms which are next-nearest neighbors of the vacancy sites.
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ferrari, Valeria Paola. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Materia
A. CERIA
A. DILUTED MAGNETIC OXIDES
D. CHARGE LOCALIZATION
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:11336/192002
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Charge localization in Co-doped ceria with oxygen vacanciesMurgida, Gustavo EzequielVildosola, Veronica LauraFerrari, Valeria PaolaLlois, Ana MariaA. CERIAA. DILUTED MAGNETIC OXIDESD. CHARGE LOCALIZATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this paper we report density functional theory (DFT) calculations on bulk cerium oxide (ceria) doped with magnetic impurities of cobalt atoms in the presence of oxygen vacancies. Using the framework of the DFT+U approach to take into account the effects of electronic correlations in the Ce 4f states, we evaluate the relative stability of different configurations of vacancies. We show that, within the approximations considered, the vacancies tend to locate close to the Co impurities. In addition, we address the issue of the charge localization that takes place due to de-oxygenation processes, finding that the excess electrons reside at Ce atoms which are next-nearest neighbors of the vacancy sites.Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Ferrari, Valeria Paola. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaPergamon-Elsevier Science Ltd2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/192002Murgida, Gustavo Ezequiel; Vildosola, Veronica Laura; Ferrari, Valeria Paola; Llois, Ana Maria; Charge localization in Co-doped ceria with oxygen vacancies; Pergamon-Elsevier Science Ltd; Solid State Communications; 152; 5; 3-2012; 368-3710038-1098CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0038109811006806info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ssc.2011.12.010info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:33:26Zoai:ri.conicet.gov.ar:11336/192002instacron: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:34982025-09-29 10:33:26.562CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Charge localization in Co-doped ceria with oxygen vacancies
title Charge localization in Co-doped ceria with oxygen vacancies
spellingShingle Charge localization in Co-doped ceria with oxygen vacancies
Murgida, Gustavo Ezequiel
A. CERIA
A. DILUTED MAGNETIC OXIDES
D. CHARGE LOCALIZATION
title_short Charge localization in Co-doped ceria with oxygen vacancies
title_full Charge localization in Co-doped ceria with oxygen vacancies
title_fullStr Charge localization in Co-doped ceria with oxygen vacancies
title_full_unstemmed Charge localization in Co-doped ceria with oxygen vacancies
title_sort Charge localization in Co-doped ceria with oxygen vacancies
dc.creator.none.fl_str_mv Murgida, Gustavo Ezequiel
Vildosola, Veronica Laura
Ferrari, Valeria Paola
Llois, Ana Maria
author Murgida, Gustavo Ezequiel
author_facet Murgida, Gustavo Ezequiel
Vildosola, Veronica Laura
Ferrari, Valeria Paola
Llois, Ana Maria
author_role author
author2 Vildosola, Veronica Laura
Ferrari, Valeria Paola
Llois, Ana Maria
author2_role author
author
author
dc.subject.none.fl_str_mv A. CERIA
A. DILUTED MAGNETIC OXIDES
D. CHARGE LOCALIZATION
topic A. CERIA
A. DILUTED MAGNETIC OXIDES
D. CHARGE LOCALIZATION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this paper we report density functional theory (DFT) calculations on bulk cerium oxide (ceria) doped with magnetic impurities of cobalt atoms in the presence of oxygen vacancies. Using the framework of the DFT+U approach to take into account the effects of electronic correlations in the Ce 4f states, we evaluate the relative stability of different configurations of vacancies. We show that, within the approximations considered, the vacancies tend to locate close to the Co impurities. In addition, we address the issue of the charge localization that takes place due to de-oxygenation processes, finding that the excess electrons reside at Ce atoms which are next-nearest neighbors of the vacancy sites.
Fil: Murgida, Gustavo Ezequiel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Ferrari, Valeria Paola. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
description In this paper we report density functional theory (DFT) calculations on bulk cerium oxide (ceria) doped with magnetic impurities of cobalt atoms in the presence of oxygen vacancies. Using the framework of the DFT+U approach to take into account the effects of electronic correlations in the Ce 4f states, we evaluate the relative stability of different configurations of vacancies. We show that, within the approximations considered, the vacancies tend to locate close to the Co impurities. In addition, we address the issue of the charge localization that takes place due to de-oxygenation processes, finding that the excess electrons reside at Ce atoms which are next-nearest neighbors of the vacancy sites.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/192002
Murgida, Gustavo Ezequiel; Vildosola, Veronica Laura; Ferrari, Valeria Paola; Llois, Ana Maria; Charge localization in Co-doped ceria with oxygen vacancies; Pergamon-Elsevier Science Ltd; Solid State Communications; 152; 5; 3-2012; 368-371
0038-1098
CONICET Digital
CONICET
url http://hdl.handle.net/11336/192002
identifier_str_mv Murgida, Gustavo Ezequiel; Vildosola, Veronica Laura; Ferrari, Valeria Paola; Llois, Ana Maria; Charge localization in Co-doped ceria with oxygen vacancies; Pergamon-Elsevier Science Ltd; Solid State Communications; 152; 5; 3-2012; 368-371
0038-1098
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/abs/pii/S0038109811006806
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ssc.2011.12.010
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
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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 13.070432

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