Localized electronic vacancy level and its effect on the properties of doped manganites
- Autores
- Juan, Dilson; Pruneda, Miguel; Ferrari, Valeria Paola
- Año de publicación
- 2021
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- 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
Fil: Pruneda, Miguel. Centro de Investigación en Nanociencia y Nanotecnología (CIN2); España
Fil: 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; Argentina - Materia
-
Oxygen vacancies
Manganites
DFT
Defects - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/182159
Ver los metadatos del registro completo
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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 Técnicas2025-09-03T09:48:44Zoai: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:34982025-09-03 09:48:44.715CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| 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 |
| 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 |
| topic |
Oxygen vacancies Manganites DFT Defects |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
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. 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); España Fil: Pruneda, Miguel. Centro de Investigación en Nanociencia y Nanotecnología (CIN2); España Fil: 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; Argentina |
| 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. |
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2021 |
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2021-12 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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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 |
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http://hdl.handle.net/11336/182159 |
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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 |
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eng |
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