First-Principles Calculations of Structural Properties of NaNbO 3

Autores
Machado, Rodrigo; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We present ab-initio total energy calculations for different structures of NaNbO3 at different volumes using two different exchange-correlation functionals: the Perdew and Wang version of the local-density approximation (LDA) and the Wu and Cohen version of the generalized gradient approximation (GGA-WC). We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significantly improves the equilibrium volume and provides a relative phase stability in better agreement with experiments. We then use the GGA to investigate the presence of structural instabilities as a function of volume in order to provide insights for the understanding of the structural behavior of K1-xNaxNbO3 solid solutions.
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: 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: 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
FERROELECTRICS
AB-INITIO
INSTABILITIES
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:11336/272008
Acceder
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network_name_str CONICET Digital (CONICET)
spelling First-Principles Calculations of Structural Properties of NaNbO 3Machado, RodrigoSepliarsky, Marcelo ClaudioStachiotti, Marcelo GabrielFERROELECTRICSAB-INITIOINSTABILITIEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We present ab-initio total energy calculations for different structures of NaNbO3 at different volumes using two different exchange-correlation functionals: the Perdew and Wang version of the local-density approximation (LDA) and the Wu and Cohen version of the generalized gradient approximation (GGA-WC). We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significantly improves the equilibrium volume and provides a relative phase stability in better agreement with experiments. We then use the GGA to investigate the presence of structural instabilities as a function of volume in order to provide insights for the understanding of the structural behavior of K1-xNaxNbO3 solid solutions.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; 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: 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 & Francis Ltd2012-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/272008Machado, Rodrigo; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; First-Principles Calculations of Structural Properties of NaNbO 3; Taylor & Francis Ltd; Ferroelectrics; 427; 1; 3-2012; 98-1040015-0193CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/00150193.2012.674419info:eu-repo/semantics/altIdentifier/doi/10.1080/00150193.2012.674419info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-11-12T09:55:27Zoai:ri.conicet.gov.ar:11336/272008instacron: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:34982025-11-12 09:55:27.694CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv First-Principles Calculations of Structural Properties of NaNbO 3
title First-Principles Calculations of Structural Properties of NaNbO 3
spellingShingle First-Principles Calculations of Structural Properties of NaNbO 3
Machado, Rodrigo
FERROELECTRICS
AB-INITIO
INSTABILITIES
title_short First-Principles Calculations of Structural Properties of NaNbO 3
title_full First-Principles Calculations of Structural Properties of NaNbO 3
title_fullStr First-Principles Calculations of Structural Properties of NaNbO 3
title_full_unstemmed First-Principles Calculations of Structural Properties of NaNbO 3
title_sort First-Principles Calculations of Structural Properties of NaNbO 3
dc.creator.none.fl_str_mv Machado, Rodrigo
Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
author Machado, Rodrigo
author_facet Machado, Rodrigo
Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
author_role author
author2 Sepliarsky, Marcelo Claudio
Stachiotti, Marcelo Gabriel
author2_role author
author
dc.subject.none.fl_str_mv FERROELECTRICS
AB-INITIO
INSTABILITIES
topic FERROELECTRICS
AB-INITIO
INSTABILITIES
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 present ab-initio total energy calculations for different structures of NaNbO3 at different volumes using two different exchange-correlation functionals: the Perdew and Wang version of the local-density approximation (LDA) and the Wu and Cohen version of the generalized gradient approximation (GGA-WC). We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significantly improves the equilibrium volume and provides a relative phase stability in better agreement with experiments. We then use the GGA to investigate the presence of structural instabilities as a function of volume in order to provide insights for the understanding of the structural behavior of K1-xNaxNbO3 solid solutions.
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: 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: 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 We present ab-initio total energy calculations for different structures of NaNbO3 at different volumes using two different exchange-correlation functionals: the Perdew and Wang version of the local-density approximation (LDA) and the Wu and Cohen version of the generalized gradient approximation (GGA-WC). We found that LDA not only underestimates the equilibrium volume of the system but also predicts an incorrect ground state for this oxide. The GGA-WC functional, on the other hand, significantly improves the equilibrium volume and provides a relative phase stability in better agreement with experiments. We then use the GGA to investigate the presence of structural instabilities as a function of volume in order to provide insights for the understanding of the structural behavior of K1-xNaxNbO3 solid solutions.
publishDate 2012
dc.date.none.fl_str_mv 2012-03
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/11336/272008
Machado, Rodrigo; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; First-Principles Calculations of Structural Properties of NaNbO 3; Taylor & Francis Ltd; Ferroelectrics; 427; 1; 3-2012; 98-104
0015-0193
CONICET Digital
CONICET
url http://hdl.handle.net/11336/272008
identifier_str_mv Machado, Rodrigo; Sepliarsky, Marcelo Claudio; Stachiotti, Marcelo Gabriel; First-Principles Calculations of Structural Properties of NaNbO 3; Taylor & Francis Ltd; Ferroelectrics; 427; 1; 3-2012; 98-104
0015-0193
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://www.tandfonline.com/doi/abs/10.1080/00150193.2012.674419
info:eu-repo/semantics/altIdentifier/doi/10.1080/00150193.2012.674419
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
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
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score 12.976206

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