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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/102409
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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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1846083500616187904 |
score |
13.22299 |