Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations

Autores
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Stachiotti, Marcelo Gabriel
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and polar properties of the material at finite temperature, predicting a direct transition from a lowerature R3c ferroelectric phase to a Pbnm orthorhombic phase in agreement with experiments. We use this theoretical approach to calculate intrinsic single crystal properties, which are difficult to obtain from experiments due to decomposition and leakage problems. The whole set of dielectric and piezoelectric coefficients for BiFeO3 is computed as a function of temperature, together with the orientation dependence of the longitudinal coefficient d33∗.
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
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
Fil: Machado, Rodrigo. 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
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
A. Bifeo≪Inf≫3≪/Inf≫
C. Atomistic Simulations
D. Piezoelectric 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:11336/50241
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/50241
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulationsGraf, Mónica ElisabetSepliarsky, Marcelo ClaudioMachado, RodrigoStachiotti, Marcelo GabrielA. Bifeo≪Inf≫3≪/Inf≫C. Atomistic SimulationsD. Piezoelectric Propertieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and polar properties of the material at finite temperature, predicting a direct transition from a lowerature R3c ferroelectric phase to a Pbnm orthorhombic phase in agreement with experiments. We use this theoretical approach to calculate intrinsic single crystal properties, which are difficult to obtain from experiments due to decomposition and leakage problems. The whole set of dielectric and piezoelectric coefficients for BiFeO3 is computed as a function of temperature, together with the orientation dependence of the longitudinal coefficient d33∗.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; 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; ArgentinaFil: Machado, Rodrigo. 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; 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; ArgentinaPergamon-Elsevier Science Ltd2015-06info: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/11336/50241Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Stachiotti, Marcelo Gabriel; Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations; Pergamon-Elsevier Science Ltd; Solid State Communications; 218; 6-2015; 10-130038-1098CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.ssc.2015.06.002info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0038109815002100info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:49:00Zoai:ri.conicet.gov.ar:11336/50241instacron: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 09:49:00.958CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
title Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
spellingShingle Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
Graf, Mónica Elisabet
A. Bifeo≪Inf≫3≪/Inf≫
C. Atomistic Simulations
D. Piezoelectric Properties
title_short Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
title_full Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
title_fullStr Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
title_full_unstemmed Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
title_sort Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
dc.creator.none.fl_str_mv Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Machado, Rodrigo
Stachiotti, Marcelo Gabriel
author Graf, Mónica Elisabet
author_facet Graf, Mónica Elisabet
Sepliarsky, Marcelo Claudio
Machado, Rodrigo
Stachiotti, Marcelo Gabriel
author_role author
author2 Sepliarsky, Marcelo Claudio
Machado, Rodrigo
Stachiotti, Marcelo Gabriel
author2_role author
author
author
dc.subject.none.fl_str_mv A. Bifeo≪Inf≫3≪/Inf≫
C. Atomistic Simulations
D. Piezoelectric Properties
topic A. Bifeo≪Inf≫3≪/Inf≫
C. Atomistic Simulations
D. Piezoelectric 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 A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and polar properties of the material at finite temperature, predicting a direct transition from a lowerature R3c ferroelectric phase to a Pbnm orthorhombic phase in agreement with experiments. We use this theoretical approach to calculate intrinsic single crystal properties, which are difficult to obtain from experiments due to decomposition and leakage problems. The whole set of dielectric and piezoelectric coefficients for BiFeO3 is computed as a function of temperature, together with the orientation dependence of the longitudinal coefficient d33∗.
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
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
Fil: Machado, Rodrigo. 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
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 A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and polar properties of the material at finite temperature, predicting a direct transition from a lowerature R3c ferroelectric phase to a Pbnm orthorhombic phase in agreement with experiments. We use this theoretical approach to calculate intrinsic single crystal properties, which are difficult to obtain from experiments due to decomposition and leakage problems. The whole set of dielectric and piezoelectric coefficients for BiFeO3 is computed as a function of temperature, together with the orientation dependence of the longitudinal coefficient d33∗.
publishDate 2015
dc.date.none.fl_str_mv 2015-06
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/11336/50241
Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Stachiotti, Marcelo Gabriel; Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations; Pergamon-Elsevier Science Ltd; Solid State Communications; 218; 6-2015; 10-13
0038-1098
CONICET Digital
CONICET
url http://hdl.handle.net/11336/50241
identifier_str_mv Graf, Mónica Elisabet; Sepliarsky, Marcelo Claudio; Machado, Rodrigo; Stachiotti, Marcelo Gabriel; Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations; Pergamon-Elsevier Science Ltd; Solid State Communications; 218; 6-2015; 10-13
0038-1098
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.ssc.2015.06.002
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0038109815002100
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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
_version_ 1842268948530200576
score 13.13397

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