Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory

Autores
Weissmann, Mariana Dorotea; Weht, Ruben Oscar
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab initio calculations using the local spin-density approximation plus Hubbard U (LSDA+U) method have been performed for the three reported phases of Ti4O7. Using the experimental structural parameters, we find that the electronic and magnetic properties are qualitatively different for each phase. The low-temperature structure is an antiferromagnetic semiconductor, with bipolarons arranged symmetrically in chains, separated by other nonmagnetic ion chains. The intermediate-temperature structure also contains bipolarons, but in a much more complicated order, in addition to unpaired magnetic Ti3+ ions and nonmagnetic Ti4+ ions. It has a smaller band gap than the low-temperature one. The high-temperature structure is metallic, and different distributions of Ti3+ and Ti4+ ions can be found that are almost degenerate.
Fil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Weht, Ruben Oscar. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
Electronic structure
Ab initio methods
Magnetic properties
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:11336/188908
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/188908
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theoryWeissmann, Mariana DoroteaWeht, Ruben OscarElectronic structureAb initio methodsMagnetic propertieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ab initio calculations using the local spin-density approximation plus Hubbard U (LSDA+U) method have been performed for the three reported phases of Ti4O7. Using the experimental structural parameters, we find that the electronic and magnetic properties are qualitatively different for each phase. The low-temperature structure is an antiferromagnetic semiconductor, with bipolarons arranged symmetrically in chains, separated by other nonmagnetic ion chains. The intermediate-temperature structure also contains bipolarons, but in a much more complicated order, in addition to unpaired magnetic Ti3+ ions and nonmagnetic Ti4+ ions. It has a smaller band gap than the low-temperature one. The high-temperature structure is metallic, and different distributions of Ti3+ and Ti4+ ions can be found that are almost degenerate.Fil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Weht, Ruben Oscar. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Physical Society2011-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/188908Weissmann, Mariana Dorotea; Weht, Ruben Oscar; Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 84; 14; 10-2011; 1-41098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.144419info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.84.144419info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:04:06Zoai:ri.conicet.gov.ar:11336/188908instacron: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 10:04:06.802CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
title Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
spellingShingle Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
Weissmann, Mariana Dorotea
Electronic structure
Ab initio methods
Magnetic properties
title_short Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
title_full Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
title_fullStr Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
title_full_unstemmed Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
title_sort Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory
dc.creator.none.fl_str_mv Weissmann, Mariana Dorotea
Weht, Ruben Oscar
author Weissmann, Mariana Dorotea
author_facet Weissmann, Mariana Dorotea
Weht, Ruben Oscar
author_role author
author2 Weht, Ruben Oscar
author2_role author
dc.subject.none.fl_str_mv Electronic structure
Ab initio methods
Magnetic properties
topic Electronic structure
Ab initio methods
Magnetic properties
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 plus Hubbard U (LSDA+U) method have been performed for the three reported phases of Ti4O7. Using the experimental structural parameters, we find that the electronic and magnetic properties are qualitatively different for each phase. The low-temperature structure is an antiferromagnetic semiconductor, with bipolarons arranged symmetrically in chains, separated by other nonmagnetic ion chains. The intermediate-temperature structure also contains bipolarons, but in a much more complicated order, in addition to unpaired magnetic Ti3+ ions and nonmagnetic Ti4+ ions. It has a smaller band gap than the low-temperature one. The high-temperature structure is metallic, and different distributions of Ti3+ and Ti4+ ions can be found that are almost degenerate.
Fil: Weissmann, Mariana Dorotea. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Weht, Ruben Oscar. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Ab initio calculations using the local spin-density approximation plus Hubbard U (LSDA+U) method have been performed for the three reported phases of Ti4O7. Using the experimental structural parameters, we find that the electronic and magnetic properties are qualitatively different for each phase. The low-temperature structure is an antiferromagnetic semiconductor, with bipolarons arranged symmetrically in chains, separated by other nonmagnetic ion chains. The intermediate-temperature structure also contains bipolarons, but in a much more complicated order, in addition to unpaired magnetic Ti3+ ions and nonmagnetic Ti4+ ions. It has a smaller band gap than the low-temperature one. The high-temperature structure is metallic, and different distributions of Ti3+ and Ti4+ ions can be found that are almost degenerate.
publishDate 2011
dc.date.none.fl_str_mv 2011-10
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/11336/188908
Weissmann, Mariana Dorotea; Weht, Ruben Oscar; Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 84; 14; 10-2011; 1-4
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/188908
identifier_str_mv Weissmann, Mariana Dorotea; Weht, Ruben Oscar; Electronic and magnetic properties of the different phases of Ti 4O7 from density functional theory; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 84; 14; 10-2011; 1-4
1098-0121
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://journals.aps.org/prb/abstract/10.1103/PhysRevB.84.144419
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.84.144419
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 American Physical Society
publisher.none.fl_str_mv American Physical Society
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 13.13397

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