Development of an Atomic Level Model for BiFeO3 from First-Principles

Autores
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments.
Fil: Graf, Mónica Elisabet. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina
Materia
Multiferroics
Atomistic Simulations
Phase Transitions
Bifeo3
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:11336/4417
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/4417
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Development of an Atomic Level Model for BiFeO3 from First-PrinciplesGraf, Mónica ElisabetSepliarsky, Marcelo ClaudioStachiotti, Marcelo GabrielTinte, Silvia NoemiMultiferroicsAtomistic SimulationsPhase TransitionsBifeo3https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments.Fil: Graf, Mónica Elisabet. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); ArgentinaFil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; ArgentinaTaylor & Francis2014-05info: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/11336/4417Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi; Development of an Atomic Level Model for BiFeO3 from First-Principles; Taylor & Francis; Ferroelectrics; 461; 1; 5-2014; 61-670015-0193enginfo:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/00150193.2014.889905?journalCode=gfer20info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/DOI:10.1080/00150193.2014.889905info:eu-repo/semantics/altIdentifier/issn/0015-0193info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:45:50Zoai:ri.conicet.gov.ar:11336/4417instacron: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 09:45:51.261CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Development of an Atomic Level Model for BiFeO3 from First-Principles
title Development of an Atomic Level Model for BiFeO3 from First-Principles
spellingShingle Development of an Atomic Level Model for BiFeO3 from First-Principles
Graf, Mónica Elisabet
Multiferroics
Atomistic Simulations
Phase Transitions
Bifeo3
title_short Development of an Atomic Level Model for BiFeO3 from First-Principles
title_full Development of an Atomic Level Model for BiFeO3 from First-Principles
title_fullStr Development of an Atomic Level Model for BiFeO3 from First-Principles
title_full_unstemmed Development of an Atomic Level Model for BiFeO3 from First-Principles
title_sort Development of an Atomic Level Model for BiFeO3 from First-Principles
dc.creator.none.fl_str_mv Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
Tinte, Silvia Noemi
author Graf, Mónica Elisabet
author_facet Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
Tinte, Silvia Noemi
author_role author
author2 Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
Tinte, Silvia Noemi
author2_role author
author
author
dc.subject.none.fl_str_mv Multiferroics
Atomistic Simulations
Phase Transitions
Bifeo3
topic Multiferroics
Atomistic Simulations
Phase Transitions
Bifeo3
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments.
Fil: Graf, Mónica Elisabet. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Sepliarsky, Marcelo Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Stachiotti, Marcelo Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Santa Fe. Instituto de Física del Litoral; Argentina
description We develop a first-principles atomistic shell model for BiFeO3 to study its ferroelectric and structural properties at finite temperature. The parameters of the potential are adjusted to reproduce first-principles results in different relevant configurations. Molecular dynamics simulations show that the resulting model is able to describe the ground-state ferroelectric R3c structure which remains stable as the temperature increases. At about 1100 K, system displays a first-order phase transition to the paraelectric Pbnm phase. Our results indicate that the developed model captures the delicate structural behavior shown by the ab-initio calculations and is able to reproduce the temperature behavior observed in experiments.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
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/11336/4417
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi; Development of an Atomic Level Model for BiFeO3 from First-Principles; Taylor & Francis; Ferroelectrics; 461; 1; 5-2014; 61-67
0015-0193
url http://hdl.handle.net/11336/4417
identifier_str_mv Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; Tinte, Silvia Noemi; Development of an Atomic Level Model for BiFeO3 from First-Principles; Taylor & Francis; Ferroelectrics; 461; 1; 5-2014; 61-67
0015-0193
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.tandfonline.com/doi/abs/10.1080/00150193.2014.889905?journalCode=gfer20
info:eu-repo/semantics/altIdentifier/url/http://dx.doi.org/DOI:10.1080/00150193.2014.889905
info:eu-repo/semantics/altIdentifier/issn/0015-0193
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 Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
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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