Localized electronic vacancy level and its effect on the properties of doped manganites

Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites La(1−x)SrxMnO3, varying both the vacancy concentration and the...

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Detalles Bibliográficos
Autores: Juan, Dilson, Pruneda, Miguel, Ferrari, Valeria Paola
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/182159
Acceso en línea:http://hdl.handle.net/11336/182159
Access Level:acceso abierto
Palabra clave:Oxygen vacancies
Manganites
DFT
Defects
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
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network_name_str Argentina
repository_id_str
dc.title.none.fl_str_mv Localized electronic vacancy level and its effect on the properties of doped manganites
title Localized electronic vacancy level and its effect on the properties of doped manganites
spellingShingle Localized electronic vacancy level and its effect on the properties of doped manganites
Juan, Dilson
Oxygen vacancies
Manganites
DFT
Defects
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
title_short Localized electronic vacancy level and its effect on the properties of doped manganites
title_full Localized electronic vacancy level and its effect on the properties of doped manganites
title_fullStr Localized electronic vacancy level and its effect on the properties of doped manganites
title_full_unstemmed Localized electronic vacancy level and its effect on the properties of doped manganites
title_sort Localized electronic vacancy level and its effect on the properties of doped manganites
dc.creator.none.fl_str_mv Juan, Dilson
Pruneda, Miguel
Ferrari, Valeria Paola
author Juan, Dilson
author_facet Juan, Dilson
Pruneda, Miguel
Ferrari, Valeria Paola
author_role author
author2 Pruneda, Miguel
Ferrari, Valeria Paola
author2_role author
author
dc.subject.none.fl_str_mv Oxygen vacancies
Manganites
DFT
Defects
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
topic Oxygen vacancies
Manganites
DFT
Defects
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
description Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites La(1−x)SrxMnO3, varying both the vacancy concentration and the chemical composition within the ferromagnetic-metallic range (0.2<x<0.5). We find that oxygen vacancies give rise to a localized electronic level and analyse the effects that the possible occupation of this defect state can have on the physical properties of the host. In particular, we observe a substantial reduction of the exchange energy that favors spin-flipped configurations (local antiferromagnetism), which correlate with the weakening of the double-exchange interaction, the deterioration of the metallicity, and the degradation of ferromagnetism in reduced samples. In agreement with previous studies, vacancies give rise to a lattice expansion when the defect level is unoccupied. However, our calculations suggest that under low Sr concentrations the defect level can be populated, which conversely results in a local reduction of the lattice parameter. Although the exact energy position of this defect level is sensitive to the details of the electronic interactions, we argue that it is not far from the Fermi energy for optimally doped manganites (x∼1/3), and thus its occupation could be tuned by controlling the number of available electrons, either with chemical doping or gating. Our results could have important implications for engineering the electronic properties of thin films in oxide compounds.
publishDate 2021
dc.date.none.fl_str_mv 2021-12
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/11336/182159
Juan, Dilson; Pruneda, Miguel; Ferrari, Valeria Paola; Localized electronic vacancy level and its effect on the properties of doped manganites; Nature Publishing Group; Scientific Reports; 11; 1; 12-2021; 1-11
2045-2322
CONICET Digital
CONICET
url http://hdl.handle.net/11336/182159
identifier_str_mv Juan, Dilson; Pruneda, Miguel; Ferrari, Valeria Paola; Localized electronic vacancy level and its effect on the properties of doped manganites; Nature Publishing Group; Scientific Reports; 11; 1; 12-2021; 1-11
2045-2322
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.nature.com/articles/s41598-021-85945-5
info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-021-85945-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Nature Publishing Group
publisher.none.fl_str_mv Nature Publishing Group
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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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spelling Localized electronic vacancy level and its effect on the properties of doped manganitesJuan, DilsonPruneda, MiguelFerrari, Valeria PaolaOxygen vacanciesManganitesDFTDefectshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Oxygen vacancies are common to most metal oxides and usually play a crucial role in determining the properties of the host material. In this work, we perform ab initio calculations to study the influence of vacancies in doped manganites La(1−x)SrxMnO3, varying both the vacancy concentration and the chemical composition within the ferromagnetic-metallic range (0.2<x<0.5). We find that oxygen vacancies give rise to a localized electronic level and analyse the effects that the possible occupation of this defect state can have on the physical properties of the host. In particular, we observe a substantial reduction of the exchange energy that favors spin-flipped configurations (local antiferromagnetism), which correlate with the weakening of the double-exchange interaction, the deterioration of the metallicity, and the degradation of ferromagnetism in reduced samples. In agreement with previous studies, vacancies give rise to a lattice expansion when the defect level is unoccupied. However, our calculations suggest that under low Sr concentrations the defect level can be populated, which conversely results in a local reduction of the lattice parameter. Although the exact energy position of this defect level is sensitive to the details of the electronic interactions, we argue that it is not far from the Fermi energy for optimally doped manganites (x∼1/3), and thus its occupation could be tuned by controlling the number of available electrons, either with chemical doping or gating. Our results could have important implications for engineering the electronic properties of thin films in oxide compounds.Fil: Juan, Dilson. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Centro de Investigación en Nanociencia y Nanotecnología (CIN2); EspañaFil: Pruneda, Miguel. Centro de Investigación en Nanociencia y Nanotecnología (CIN2); EspañaFil: Ferrari, Valeria Paola. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche | Comisión Nacional de Energía Atómica. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología. Unidad Ejecutora Instituto de Nanociencia y Nanotecnología - Nodo Bariloche; Argentina. Comisión Nacional de Energía Atómica. Gerencia de Área Investigaciones y Aplicaciones No Nucleares. Gerencia Física (CAC). Departamento de Física de la Materia Condensada; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaNature Publishing Group2021-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/182159Juan, Dilson; Pruneda, Miguel; Ferrari, Valeria Paola; Localized electronic vacancy level and its effect on the properties of doped manganites; Nature Publishing Group; Scientific Reports; 11; 1; 12-2021; 1-112045-2322CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41598-021-85945-5info:eu-repo/semantics/altIdentifier/doi/10.1038/s41598-021-85945-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:39:57Zoai:ri.conicet.gov.ar:11336/182159instacron: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:34982024-05-08 13:39:57.317CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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