First Principles Investigation of SrBi2Ta2O9

Autores
Stachiotti, Marcelo Gabriel; Rodriguez, Carlos Osvaldo; Ambrosch Draxl, C.; Christensen, N. B.
Año de publicación
2000
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The role played by these two covalent bonds for driving the ferroelectric instability in SBT is investigated.
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
Fil: Rodriguez, Carlos Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Ambrosch Draxl, C.. Universität Graz. Institute für Theoretische Physik; Alemania
Fil: Christensen, N. B.. University Aarhus; Dinamarca
Materia
SBT
Electronic structure
LDA
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/71870
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/71870
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling First Principles Investigation of SrBi2Ta2O9Stachiotti, Marcelo GabrielRodriguez, Carlos OsvaldoAmbrosch Draxl, C.Christensen, N. B.SBTElectronic structureLDAhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The role played by these two covalent bonds for driving the ferroelectric instability in SBT is investigated.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; ArgentinaFil: Rodriguez, Carlos Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; ArgentinaFil: Ambrosch Draxl, C.. Universität Graz. Institute für Theoretische Physik; AlemaniaFil: Christensen, N. B.. University Aarhus; DinamarcaTaylor & Francis Ltd2000-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71870Stachiotti, Marcelo Gabriel; Rodriguez, Carlos Osvaldo; Ambrosch Draxl, C.; Christensen, N. B.; First Principles Investigation of SrBi2Ta2O9; Taylor & Francis Ltd; Ferroelectrics; 237; 1; 7-2000; 49-550015-0193CONICET DigitalCONICETenginfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:02:25Zoai:ri.conicet.gov.ar:11336/71870instacron: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:34982025-09-29 10:02:25.829CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First Principles Investigation of SrBi2Ta2O9
title First Principles Investigation of SrBi2Ta2O9
spellingShingle First Principles Investigation of SrBi2Ta2O9
Stachiotti, Marcelo Gabriel
SBT
Electronic structure
LDA
title_short First Principles Investigation of SrBi2Ta2O9
title_full First Principles Investigation of SrBi2Ta2O9
title_fullStr First Principles Investigation of SrBi2Ta2O9
title_full_unstemmed First Principles Investigation of SrBi2Ta2O9
title_sort First Principles Investigation of SrBi2Ta2O9
dc.creator.none.fl_str_mv Stachiotti, Marcelo Gabriel
Rodriguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
author Stachiotti, Marcelo Gabriel
author_facet Stachiotti, Marcelo Gabriel
Rodriguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
author_role author
author2 Rodriguez, Carlos Osvaldo
Ambrosch Draxl, C.
Christensen, N. B.
author2_role author
author
author
dc.subject.none.fl_str_mv SBT
Electronic structure
LDA
topic SBT
Electronic structure
LDA
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 electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The role played by these two covalent bonds for driving the ferroelectric instability in SBT is investigated.
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
Fil: Rodriguez, Carlos Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física de Líquidos y Sistemas Biológicos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física de Líquidos y Sistemas Biológicos; Argentina
Fil: Ambrosch Draxl, C.. Universität Graz. Institute für Theoretische Physik; Alemania
Fil: Christensen, N. B.. University Aarhus; Dinamarca
description The electronic structure of SrBi2Ta2O9 (SBT) is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The role played by these two covalent bonds for driving the ferroelectric instability in SBT is investigated.
publishDate 2000
dc.date.none.fl_str_mv 2000-07
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/11336/71870
Stachiotti, Marcelo Gabriel; Rodriguez, Carlos Osvaldo; Ambrosch Draxl, C.; Christensen, N. B.; First Principles Investigation of SrBi2Ta2O9; Taylor & Francis Ltd; Ferroelectrics; 237; 1; 7-2000; 49-55
0015-0193
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71870
identifier_str_mv Stachiotti, Marcelo Gabriel; Rodriguez, Carlos Osvaldo; Ambrosch Draxl, C.; Christensen, N. B.; First Principles Investigation of SrBi2Ta2O9; Taylor & Francis Ltd; Ferroelectrics; 237; 1; 7-2000; 49-55
0015-0193
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis 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_ 1844613828155801600
score 13.070432

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