Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations

Autores
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the lowerature R3c ferroelectric phase to the Pbnm orthorhombic phase without evidence of any intermediate bridging phase between them. The higherature phase is characterized by the presence of two sublattices with opposite polarizations, and it displays the characteristic double-hysteresis loop under the action of an external electric field. The microscopic analysis reveals that the change in the polar direction and the large lattice strains observed during the antiferroelectric-ferroelectric phase transition originate from the interplay between polarization, oxygen octahedron rotations, and strain. As a result, the induced ferroelectric phase recovers the symmetry of the lowerature R3c phase.
Fil: Graf, Mónica Elisabet. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Sepliarsky, Marcelo Claudio. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Tinte, Silvia Noemi. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Stachiotti, Marcelo Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. 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
FERROELECTRICS
FERROELECTRIC PHASE TRANSITIONS
ANTIFERROELECTRICS
ATOMISTIC MODEL
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:11336/102409
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/102409
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulationsGraf, Mónica ElisabetSepliarsky, Marcelo ClaudioTinte, Silvia NoemiStachiotti, Marcelo GabrielFERROELECTRICSFERROELECTRIC PHASE TRANSITIONSANTIFERROELECTRICSATOMISTIC MODELhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the lowerature R3c ferroelectric phase to the Pbnm orthorhombic phase without evidence of any intermediate bridging phase between them. The higherature phase is characterized by the presence of two sublattices with opposite polarizations, and it displays the characteristic double-hysteresis loop under the action of an external electric field. The microscopic analysis reveals that the change in the polar direction and the large lattice strains observed during the antiferroelectric-ferroelectric phase transition originate from the interplay between polarization, oxygen octahedron rotations, and strain. As a result, the induced ferroelectric phase recovers the symmetry of the lowerature R3c phase.Fil: Graf, Mónica Elisabet. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaFil: Sepliarsky, Marcelo Claudio. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; ArgentinaFil: Tinte, Silvia Noemi. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; ArgentinaFil: Stachiotti, Marcelo Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. 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 Society2014-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/102409Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 18; 11-2014; 1-8; 1841081098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.184108info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.90.184108info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1411.1777info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:38:08Zoai:ri.conicet.gov.ar:11336/102409instacron: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:34982025-10-15 15:38:08.65CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
title Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
spellingShingle Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
Graf, Mónica Elisabet
FERROELECTRICS
FERROELECTRIC PHASE TRANSITIONS
ANTIFERROELECTRICS
ATOMISTIC MODEL
title_short Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
title_full Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
title_fullStr Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
title_full_unstemmed Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
title_sort Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations
dc.creator.none.fl_str_mv Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author Graf, Mónica Elisabet
author_facet Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author_role author
author2 Sepliarsky, Marcelo Claudio
Tinte, Silvia Noemi
Stachiotti, Marcelo Gabriel
author2_role author
author
author
dc.subject.none.fl_str_mv FERROELECTRICS
FERROELECTRIC PHASE TRANSITIONS
ANTIFERROELECTRICS
ATOMISTIC MODEL
topic FERROELECTRICS
FERROELECTRIC PHASE TRANSITIONS
ANTIFERROELECTRICS
ATOMISTIC MODEL
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 structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the lowerature R3c ferroelectric phase to the Pbnm orthorhombic phase without evidence of any intermediate bridging phase between them. The higherature phase is characterized by the presence of two sublattices with opposite polarizations, and it displays the characteristic double-hysteresis loop under the action of an external electric field. The microscopic analysis reveals that the change in the polar direction and the large lattice strains observed during the antiferroelectric-ferroelectric phase transition originate from the interplay between polarization, oxygen octahedron rotations, and strain. As a result, the induced ferroelectric phase recovers the symmetry of the lowerature R3c phase.
Fil: Graf, Mónica Elisabet. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Sepliarsky, Marcelo Claudio. 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. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina
Fil: Tinte, Silvia Noemi. Universidad Nacional del Litoral; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
Fil: Stachiotti, Marcelo Gabriel. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, Ingeniería y Agrimensura; Argentina. 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 structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular dynamics simulations show a direct transition from the lowerature R3c ferroelectric phase to the Pbnm orthorhombic phase without evidence of any intermediate bridging phase between them. The higherature phase is characterized by the presence of two sublattices with opposite polarizations, and it displays the characteristic double-hysteresis loop under the action of an external electric field. The microscopic analysis reveals that the change in the polar direction and the large lattice strains observed during the antiferroelectric-ferroelectric phase transition originate from the interplay between polarization, oxygen octahedron rotations, and strain. As a result, the induced ferroelectric phase recovers the symmetry of the lowerature R3c phase.
publishDate 2014
dc.date.none.fl_str_mv 2014-11
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/11336/102409
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 18; 11-2014; 1-8; 184108
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/102409
identifier_str_mv Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Phase transitions and antiferroelectricity in BiFeO3 from atomic-level simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 90; 18; 11-2014; 1-8; 184108
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.90.184108
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.90.184108
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1411.1777
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
application/pdf
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 13.22299

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