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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/272008
Ver los metadatos del registro completo
id |
CONICETDig_36d054a168996983aca1324781c9ad76 |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/272008 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
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 Técnicas2025-09-29T10:30:43Zoai: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:34982025-09-29 10:30:43.753CONICET 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 |
_version_ |
1844614316248006656 |
score |
13.070432 |