Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films

Autores
Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel
Año de publicación
2001
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates. © 2001 Taylor & Francis.
Fil: Tinte, Silvia Noemi. 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
ATOMISTIC MODELING
DOMAIN STRUCTURE
THIN FILMS
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:11336/100298
Acceder
id CONICETDig_d58c7d8e08362a57d7e5a99186918e68
oai_identifier_str oai:ri.conicet.gov.ar:11336/100298
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Atomic-level simulation of perroelectricity in BaTiO3 ultrathin filmsTinte, Silvia NoemiStachiotti, Marcelo GabrielATOMISTIC MODELINGDOMAIN STRUCTURETHIN FILMShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates. © 2001 Taylor & Francis.Fil: Tinte, Silvia Noemi. 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; ArgentinaTaylor & Francis2001-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100298Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films; Taylor & Francis; Integrated Ferroelectrics (print); 38; 1-4; 4-2001; 91-1001058-4587CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1080/10584580108016921info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/10584580108016921info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-29T12:10:28Zoai:ri.conicet.gov.ar:11336/100298instacron: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:34982025-10-29 12:10:28.765CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
title Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
spellingShingle Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
Tinte, Silvia Noemi
ATOMISTIC MODELING
DOMAIN STRUCTURE
THIN FILMS
title_short Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
title_full Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
title_fullStr Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
title_full_unstemmed Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
title_sort Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films
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 ATOMISTIC MODELING
DOMAIN STRUCTURE
THIN FILMS
topic ATOMISTIC MODELING
DOMAIN STRUCTURE
THIN FILMS
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 question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates. © 2001 Taylor & Francis.
Fil: Tinte, Silvia Noemi. 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 The question of how the ferroelectric phase transitions of bulk BaTiO3 are modified in ultrathin films is investigated using an atomic-level simulation approach based on a model with parameters obtained from first-principles calculations. This model correctly reproduces the ferroelectric phase behavior of the bulk material and its static surface properties. The phase transition sequence in the film is investigated through molecular dynamics simulations. The effect on ferroelectricity produced by the film-substrate lattice mismatch is investigated by simulating strained epitaxial films grown on cubic substrates. © 2001 Taylor & Francis.
publishDate 2001
dc.date.none.fl_str_mv 2001-04
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/11336/100298
Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films; Taylor & Francis; Integrated Ferroelectrics (print); 38; 1-4; 4-2001; 91-100
1058-4587
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100298
identifier_str_mv Tinte, Silvia Noemi; Stachiotti, Marcelo Gabriel; Atomic-level simulation of perroelectricity in BaTiO3 ultrathin films; Taylor & Francis; Integrated Ferroelectrics (print); 38; 1-4; 4-2001; 91-100
1058-4587
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1080/10584580108016921
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/10584580108016921
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 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
_version_ 1847426934310436864
score 13.10058

Publicaciones similares