Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion

Autores
Ferrari, Valeria Paola; Weissmann, Mariana Dorotea
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigate the structural, electronic, and magnetic properties of a particular interface in the oxide heterostructures LaAlOmath formula/SrTiOmath formula (LAO/STO) and TiOmath formula-anatase/LaAlOmath formula (TiOmath formula/LAO), namely the interface of AlOmath formula facing TiOmath formula, which is the energetically preferred one in the presence of interfacial oxygen vacancies. The optimum stacking for the ground state is different for each heterostructure with the interfacial Ti atoms being located either at hollow or bridge sites facing the AlOmath formula surface layer. This structural property determines the electronic character of the interface and as a consequence, in LAO/STO it is metallic while in TiOmath formula/LAO it can be semiconducting and magnetic for a large concentration of vacancies. In addition, we find that cation interdiffusion at this interface is an energetically favored defect in both heterostructures with interfacial vacancies. Its main effect is to increase the size of the band gap in the semiconducting case and to open up a gap in the metallic one, thus allowing for a tuning of a metal to insulator transition.
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: 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
Materia
Interfaces
Oxides
Metal-Insulator Transition
Oxygen Vacancies
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:11336/35687
Acceder
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spelling Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusionFerrari, Valeria PaolaWeissmann, Mariana DoroteaInterfacesOxidesMetal-Insulator TransitionOxygen Vacancieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We investigate the structural, electronic, and magnetic properties of a particular interface in the oxide heterostructures LaAlOmath formula/SrTiOmath formula (LAO/STO) and TiOmath formula-anatase/LaAlOmath formula (TiOmath formula/LAO), namely the interface of AlOmath formula facing TiOmath formula, which is the energetically preferred one in the presence of interfacial oxygen vacancies. The optimum stacking for the ground state is different for each heterostructure with the interfacial Ti atoms being located either at hollow or bridge sites facing the AlOmath formula surface layer. This structural property determines the electronic character of the interface and as a consequence, in LAO/STO it is metallic while in TiOmath formula/LAO it can be semiconducting and magnetic for a large concentration of vacancies. In addition, we find that cation interdiffusion at this interface is an energetically favored defect in both heterostructures with interfacial vacancies. Its main effect is to increase the size of the band gap in the semiconducting case and to open up a gap in the metallic one, thus allowing for a tuning of a metal to insulator transition.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; ArgentinaFil: 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; ArgentinaWiley VCH Verlag2014-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/35687Ferrari, Valeria Paola; Weissmann, Mariana Dorotea; Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 251; 8; 7-2014; 1601-16070370-1972CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.201451050info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pssb.201451050/abstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:11:53Zoai:ri.conicet.gov.ar:11336/35687instacron: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 10:11:54.08CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
title Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
spellingShingle Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
Ferrari, Valeria Paola
Interfaces
Oxides
Metal-Insulator Transition
Oxygen Vacancies
title_short Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
title_full Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
title_fullStr Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
title_full_unstemmed Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
title_sort Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion
dc.creator.none.fl_str_mv Ferrari, Valeria Paola
Weissmann, Mariana Dorotea
author Ferrari, Valeria Paola
author_facet Ferrari, Valeria Paola
Weissmann, Mariana Dorotea
author_role author
author2 Weissmann, Mariana Dorotea
author2_role author
dc.subject.none.fl_str_mv Interfaces
Oxides
Metal-Insulator Transition
Oxygen Vacancies
topic Interfaces
Oxides
Metal-Insulator Transition
Oxygen Vacancies
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 investigate the structural, electronic, and magnetic properties of a particular interface in the oxide heterostructures LaAlOmath formula/SrTiOmath formula (LAO/STO) and TiOmath formula-anatase/LaAlOmath formula (TiOmath formula/LAO), namely the interface of AlOmath formula facing TiOmath formula, which is the energetically preferred one in the presence of interfacial oxygen vacancies. The optimum stacking for the ground state is different for each heterostructure with the interfacial Ti atoms being located either at hollow or bridge sites facing the AlOmath formula surface layer. This structural property determines the electronic character of the interface and as a consequence, in LAO/STO it is metallic while in TiOmath formula/LAO it can be semiconducting and magnetic for a large concentration of vacancies. In addition, we find that cation interdiffusion at this interface is an energetically favored defect in both heterostructures with interfacial vacancies. Its main effect is to increase the size of the band gap in the semiconducting case and to open up a gap in the metallic one, thus allowing for a tuning of a metal to insulator transition.
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: 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
description We investigate the structural, electronic, and magnetic properties of a particular interface in the oxide heterostructures LaAlOmath formula/SrTiOmath formula (LAO/STO) and TiOmath formula-anatase/LaAlOmath formula (TiOmath formula/LAO), namely the interface of AlOmath formula facing TiOmath formula, which is the energetically preferred one in the presence of interfacial oxygen vacancies. The optimum stacking for the ground state is different for each heterostructure with the interfacial Ti atoms being located either at hollow or bridge sites facing the AlOmath formula surface layer. This structural property determines the electronic character of the interface and as a consequence, in LAO/STO it is metallic while in TiOmath formula/LAO it can be semiconducting and magnetic for a large concentration of vacancies. In addition, we find that cation interdiffusion at this interface is an energetically favored defect in both heterostructures with interfacial vacancies. Its main effect is to increase the size of the band gap in the semiconducting case and to open up a gap in the metallic one, thus allowing for a tuning of a metal to insulator transition.
publishDate 2014
dc.date.none.fl_str_mv 2014-07
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/11336/35687
Ferrari, Valeria Paola; Weissmann, Mariana Dorotea; Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 251; 8; 7-2014; 1601-1607
0370-1972
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35687
identifier_str_mv Ferrari, Valeria Paola; Weissmann, Mariana Dorotea; Tuning the insulator-metal transition in oxide interfaces: an ab initio study exploring the role of oxygen vacancies and cation interdiffusion; Wiley VCH Verlag; Physica Status Solidi B-basic Research; 251; 8; 7-2014; 1601-1607
0370-1972
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/pssb.201451050
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/pssb.201451050/abstract
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 Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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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