Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory

Autores
Weissmann, Mariana Dorotea; Ferrari, Valeria Paola
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO 3 and TiO 2 anatase. Two types of interfaces have been considered: LaO/TiO 2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO 2 interface, the changes are more gradual.
Fil: Weissmann, Mariana Dorotea. 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: 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
Materia
OXIDES
ANATASA
ELECTRONIC STRUCTURE
INTERFACES
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:11336/192102
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theoryWeissmann, Mariana DoroteaFerrari, Valeria PaolaOXIDESANATASAELECTRONIC STRUCTUREINTERFACEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO 3 and TiO 2 anatase. Two types of interfaces have been considered: LaO/TiO 2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO 2 interface, the changes are more gradual.Fil: Weissmann, Mariana Dorotea. 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: 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; ArgentinaHindawi Publishing Corporation2012-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/192102Weissmann, Mariana Dorotea; Ferrari, Valeria Paola; Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory; Hindawi Publishing Corporation; Journal of Nanomaterials; 2012; 4-2012; 1-51687-41101687-4129CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.hindawi.com/journals/jnm/2012/757493/info:eu-repo/semantics/altIdentifier/doi/10.1155/2012/757493info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:13:23Zoai:ri.conicet.gov.ar:11336/192102instacron: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 11:13:23.876CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
title Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
spellingShingle Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
Weissmann, Mariana Dorotea
OXIDES
ANATASA
ELECTRONIC STRUCTURE
INTERFACES
title_short Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
title_full Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
title_fullStr Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
title_full_unstemmed Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
title_sort Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory
dc.creator.none.fl_str_mv Weissmann, Mariana Dorotea
Ferrari, Valeria Paola
author Weissmann, Mariana Dorotea
author_facet Weissmann, Mariana Dorotea
Ferrari, Valeria Paola
author_role author
author2 Ferrari, Valeria Paola
author2_role author
dc.subject.none.fl_str_mv OXIDES
ANATASA
ELECTRONIC STRUCTURE
INTERFACES
topic OXIDES
ANATASA
ELECTRONIC STRUCTURE
INTERFACES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO 3 and TiO 2 anatase. Two types of interfaces have been considered: LaO/TiO 2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO 2 interface, the changes are more gradual.
Fil: Weissmann, Mariana Dorotea. 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: 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
description Ab initio calculations using the local spin density approximation and also including the Hubbard U have been performed for three low-energy configurations of the interface between LaAlO 3 and TiO 2 anatase. Two types of interfaces have been considered: LaO/TiO 2 and AlO2/TiO, the latter with Ti termination and therefore a missing oxygen. A slab-geometry calculation was carried out, and all the atoms were allowed to relax in the direction normal to the interface. In all the cases considered, the interfacial Ti atom acquires a local magnetic moment, and its formal valence is less than +4. When there are oxygen vacancies, this valence decreases abruptly inside the anatase slab, while in the LaO/TiO 2 interface, the changes are more gradual.
publishDate 2012
dc.date.none.fl_str_mv 2012-04
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/11336/192102
Weissmann, Mariana Dorotea; Ferrari, Valeria Paola; Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory; Hindawi Publishing Corporation; Journal of Nanomaterials; 2012; 4-2012; 1-5
1687-4110
1687-4129
CONICET Digital
CONICET
url http://hdl.handle.net/11336/192102
identifier_str_mv Weissmann, Mariana Dorotea; Ferrari, Valeria Paola; Electronic and magnetic properties of the interface LaAlO 3 /TiO 2 anatase from density functional theory; Hindawi Publishing Corporation; Journal of Nanomaterials; 2012; 4-2012; 1-5
1687-4110
1687-4129
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.hindawi.com/journals/jnm/2012/757493/
info:eu-repo/semantics/altIdentifier/doi/10.1155/2012/757493
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 Hindawi Publishing Corporation
publisher.none.fl_str_mv Hindawi Publishing Corporation
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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