Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃

Autores
Fabricius, Gabriel; Peltzer y Blancá, Eitel Leopoldo; Rodríguez, Carlos Osvaldo; Ayala, Alejandro Pedro; Presa, Patricia Marcela de la; López García, Alberto Raúl
Año de publicación
1997
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Electronic structure calculations of cubic SrTiO₃ and SrHfO₃ are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelectricity of both compounds is explored and compared by displacing the transition metal atom (Ti or Hf) towards one of the oxygens (001 direction). The calculations show that ferroelectricity is favored in SrTiO₃ with respect to SrHfO₃ and that this fact may be correlated with the degree of hybridization between transition metal d-O p bands as has been found for other related systems. Also a detailed discussion of the calculated electric field gradients is presented.
Facultad de Ciencias Exactas
Instituto de Física de Líquidos y Sistemas Biológicos
Materia
Ciencias Exactas
Física
electronic structure
ferroelectricity
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/130892
Acceder
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oai_identifier_str oai:sedici.unlp.edu.ar:10915/130892
network_acronym_str SEDICI
repository_id_str 1329
network_name_str SEDICI (UNLP)
spelling Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃Fabricius, GabrielPeltzer y Blancá, Eitel LeopoldoRodríguez, Carlos OsvaldoAyala, Alejandro PedroPresa, Patricia Marcela de laLópez García, Alberto RaúlCiencias ExactasFísicaelectronic structureferroelectricityElectronic structure calculations of cubic SrTiO₃ and SrHfO₃ are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelectricity of both compounds is explored and compared by displacing the transition metal atom (Ti or Hf) towards one of the oxygens (001 direction). The calculations show that ferroelectricity is favored in SrTiO₃ with respect to SrHfO₃ and that this fact may be correlated with the degree of hybridization between transition metal d-O p bands as has been found for other related systems. Also a detailed discussion of the calculated electric field gradients is presented.Facultad de Ciencias ExactasInstituto de Física de Líquidos y Sistemas Biológicos1997-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf164-168http://sedici.unlp.edu.ar/handle/10915/130892enginfo:eu-repo/semantics/altIdentifier/issn/0163-1829info:eu-repo/semantics/altIdentifier/issn/1095-3795info:eu-repo/semantics/altIdentifier/doi/10.1103/physrevb.55.164info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:32:37Zoai:sedici.unlp.edu.ar:10915/130892Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:32:38.091SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
title Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
spellingShingle Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
Fabricius, Gabriel
Ciencias Exactas
Física
electronic structure
ferroelectricity
title_short Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
title_full Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
title_fullStr Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
title_full_unstemmed Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
title_sort Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
dc.creator.none.fl_str_mv Fabricius, Gabriel
Peltzer y Blancá, Eitel Leopoldo
Rodríguez, Carlos Osvaldo
Ayala, Alejandro Pedro
Presa, Patricia Marcela de la
López García, Alberto Raúl
author Fabricius, Gabriel
author_facet Fabricius, Gabriel
Peltzer y Blancá, Eitel Leopoldo
Rodríguez, Carlos Osvaldo
Ayala, Alejandro Pedro
Presa, Patricia Marcela de la
López García, Alberto Raúl
author_role author
author2 Peltzer y Blancá, Eitel Leopoldo
Rodríguez, Carlos Osvaldo
Ayala, Alejandro Pedro
Presa, Patricia Marcela de la
López García, Alberto Raúl
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Ciencias Exactas
Física
electronic structure
ferroelectricity
topic Ciencias Exactas
Física
electronic structure
ferroelectricity
dc.description.none.fl_txt_mv Electronic structure calculations of cubic SrTiO₃ and SrHfO₃ are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelectricity of both compounds is explored and compared by displacing the transition metal atom (Ti or Hf) towards one of the oxygens (001 direction). The calculations show that ferroelectricity is favored in SrTiO₃ with respect to SrHfO₃ and that this fact may be correlated with the degree of hybridization between transition metal d-O p bands as has been found for other related systems. Also a detailed discussion of the calculated electric field gradients is presented.
Facultad de Ciencias Exactas
Instituto de Física de Líquidos y Sistemas Biológicos
description Electronic structure calculations of cubic SrTiO₃ and SrHfO₃ are presented. The full-potential linear augmented-plane-wave method is used and exchange-correlation effects are treated by the local-density approximation. The tendency to ferroelectricity of both compounds is explored and compared by displacing the transition metal atom (Ti or Hf) towards one of the oxygens (001 direction). The calculations show that ferroelectricity is favored in SrTiO₃ with respect to SrHfO₃ and that this fact may be correlated with the degree of hybridization between transition metal d-O p bands as has been found for other related systems. Also a detailed discussion of the calculated electric field gradients is presented.
publishDate 1997
dc.date.none.fl_str_mv 1997-01
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
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://sedici.unlp.edu.ar/handle/10915/130892
url http://sedici.unlp.edu.ar/handle/10915/130892
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0163-1829
info:eu-repo/semantics/altIdentifier/issn/1095-3795
info:eu-repo/semantics/altIdentifier/doi/10.1103/physrevb.55.164
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
164-168
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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score 13.070432

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