Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies

Autores
Ferrari, V.; Llois, Ana Maria; Vildosola, Veronica Laura
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments.
Fil: Ferrari, V.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; Argentina
Fil: Vildosola, Veronica Laura. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Point defects and defect clusters
Saturation moments and magnetic susceptibilities
Nonmetallic ferromagnetic materials
Density functional theory, local density approximation, gradient and other corrections
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:11336/190115
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/190115
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacanciesFerrari, V.Llois, Ana MariaVildosola, Veronica LauraPoint defects and defect clustersSaturation moments and magnetic susceptibilitiesNonmetallic ferromagnetic materialsDensity functional theory, local density approximation, gradient and other correctionshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments.Fil: Ferrari, V.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; ArgentinaFil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; ArgentinaFil: Vildosola, Veronica Laura. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaIOP Publishing2010-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/190115Ferrari, V.; Llois, Ana Maria; Vildosola, Veronica Laura; Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies; IOP Publishing; Journal of Physics: Condensed Matter; 22; 27; 6-2010; 1-100953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/0953-8984/22/27/276002info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/22/27/276002info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:46:53Zoai:ri.conicet.gov.ar:11336/190115instacron: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 09:46:53.846CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
spellingShingle Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
Ferrari, V.
Point defects and defect clusters
Saturation moments and magnetic susceptibilities
Nonmetallic ferromagnetic materials
Density functional theory, local density approximation, gradient and other corrections
title_short Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_full Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_fullStr Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_full_unstemmed Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
title_sort Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies
dc.creator.none.fl_str_mv Ferrari, V.
Llois, Ana Maria
Vildosola, Veronica Laura
author Ferrari, V.
author_facet Ferrari, V.
Llois, Ana Maria
Vildosola, Veronica Laura
author_role author
author2 Llois, Ana Maria
Vildosola, Veronica Laura
author2_role author
author
dc.subject.none.fl_str_mv Point defects and defect clusters
Saturation moments and magnetic susceptibilities
Nonmetallic ferromagnetic materials
Density functional theory, local density approximation, gradient and other corrections
topic Point defects and defect clusters
Saturation moments and magnetic susceptibilities
Nonmetallic ferromagnetic materials
Density functional theory, local density approximation, gradient and other corrections
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments.
Fil: Ferrari, V.. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina
Fil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires; Argentina
Fil: Vildosola, Veronica Laura. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description We perform an electronic structure study for cerium oxide homogeneously doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential abinitio methods, we explore the possibility of ferromagnetism as observed in recent experiments. Our results indicate that oxygen vacancies seem to be crucial for the appearance of a ferromagnetic alignment among Co impurities, obtaining an increasing tendency towards ferromagnetism with growing vacancy concentration. However, the estimated couplings cannot explain the experimentally observed room-temperature ferromagnetism. In this systematic study, we draw relevant conclusions regarding the location of the oxygen vacancies and the magnetic couplings involved. In particular, we find that oxygen vacancies tend to nucleate in the neighborhood of Co impurities and we get a remarkably strong ferromagnetic coupling between Co atoms and the Ce3 + neighboring ions. The calculated magnetic moments per cell depend on the degree of reduction, which could explain the wide spread in the magnetization values observed in the experiments.
publishDate 2010
dc.date.none.fl_str_mv 2010-06
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/11336/190115
Ferrari, V.; Llois, Ana Maria; Vildosola, Veronica Laura; Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies; IOP Publishing; Journal of Physics: Condensed Matter; 22; 27; 6-2010; 1-10
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/190115
identifier_str_mv Ferrari, V.; Llois, Ana Maria; Vildosola, Veronica Laura; Co-doped ceria: Tendency towards ferromagnetism driven by oxygen vacancies; IOP Publishing; Journal of Physics: Condensed Matter; 22; 27; 6-2010; 1-10
0953-8984
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://iopscience.iop.org/article/10.1088/0953-8984/22/27/276002
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/22/27/276002
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 IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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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