Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles

Autores
Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The multiferroic behavior of the hypothetical Aurivillius compound Bi4 Mn3 O12 has been explored on the basisof density functional calculations. We find that the tetragonal paraelectric phase of this material is ferromagnetic,showing ferroelectric and antiferrodistortive instabilities similar to the ones observed in its ferroelectric parentcompound Bi4 Ti3 O12 . Our results indicate, however, that the presence of Mn+4 ions at the B sites shrinks the cellvolume and, consequently, the unstable polar mode, associated with the ferroelectric polarization, is overcomeby an antiferrodistortive distortion. In this way, Bi4 Mn3 O12 exhibits incipient ferroelectricity at its equilibriumvolume. We show that the ferroelectric state can be favored by strain or partial substitution of Mn with Ti.
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
MULTIFERROIC
FIRST PRINCIPLES
AURIVILLIUS
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:11336/240645
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/240645
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principlesTinte, Silvia NoemiStachiotti, Marcelo GabrielMULTIFERROICFIRST PRINCIPLESAURIVILLIUShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The multiferroic behavior of the hypothetical Aurivillius compound Bi4 Mn3 O12 has been explored on the basisof density functional calculations. We find that the tetragonal paraelectric phase of this material is ferromagnetic,showing ferroelectric and antiferrodistortive instabilities similar to the ones observed in its ferroelectric parentcompound Bi4 Ti3 O12 . Our results indicate, however, that the presence of Mn+4 ions at the B sites shrinks the cellvolume and, consequently, the unstable polar mode, associated with the ferroelectric polarization, is overcomeby an antiferrodistortive distortion. In this way, Bi4 Mn3 O12 exhibits incipient ferroelectricity at its equilibriumvolume. We show that the ferroelectric state can be favored by strain or partial substitution of Mn with Ti.Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; ArgentinaFil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaAmerican Physical Society2012-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/240645Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 85; 22; 6-2012; 1-61098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://link.aps.org/doi/10.1103/PhysRevB.85.224112info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.85.224112info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:45:14Zoai:ri.conicet.gov.ar:11336/240645instacron: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 09:45:15.051CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
title Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
spellingShingle Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
Tinte, Silvia Noemi
MULTIFERROIC
FIRST PRINCIPLES
AURIVILLIUS
title_short Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
title_full Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
title_fullStr Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
title_full_unstemmed Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
title_sort Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles
dc.creator.none.fl_str_mv Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author Tinte, Silvia Noemi
author_facet Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author_role author
author2 Stachiotti, Marcelo Gabriel
author2_role author
dc.subject.none.fl_str_mv MULTIFERROIC
FIRST PRINCIPLES
AURIVILLIUS
topic MULTIFERROIC
FIRST PRINCIPLES
AURIVILLIUS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The multiferroic behavior of the hypothetical Aurivillius compound Bi4 Mn3 O12 has been explored on the basisof density functional calculations. We find that the tetragonal paraelectric phase of this material is ferromagnetic,showing ferroelectric and antiferrodistortive instabilities similar to the ones observed in its ferroelectric parentcompound Bi4 Ti3 O12 . Our results indicate, however, that the presence of Mn+4 ions at the B sites shrinks the cellvolume and, consequently, the unstable polar mode, associated with the ferroelectric polarization, is overcomeby an antiferrodistortive distortion. In this way, Bi4 Mn3 O12 exhibits incipient ferroelectricity at its equilibriumvolume. We show that the ferroelectric state can be favored by strain or partial substitution of Mn with Ti.
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description The multiferroic behavior of the hypothetical Aurivillius compound Bi4 Mn3 O12 has been explored on the basisof density functional calculations. We find that the tetragonal paraelectric phase of this material is ferromagnetic,showing ferroelectric and antiferrodistortive instabilities similar to the ones observed in its ferroelectric parentcompound Bi4 Ti3 O12 . Our results indicate, however, that the presence of Mn+4 ions at the B sites shrinks the cellvolume and, consequently, the unstable polar mode, associated with the ferroelectric polarization, is overcomeby an antiferrodistortive distortion. In this way, Bi4 Mn3 O12 exhibits incipient ferroelectricity at its equilibriumvolume. We show that the ferroelectric state can be favored by strain or partial substitution of Mn with Ti.
publishDate 2012
dc.date.none.fl_str_mv 2012-06
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/11336/240645
Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 85; 22; 6-2012; 1-6
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/240645
identifier_str_mv Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Multiferroic behavior of Aurivillius Bi4Mn3O12 from first principles; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 85; 22; 6-2012; 1-6
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/http://link.aps.org/doi/10.1103/PhysRevB.85.224112
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.85.224112
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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