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

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 di...

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Detalles Bibliográficos
Autores: Fabricius, G., Peltzer, E. L., Rodriguez, Blanca, Rodriguez, C. R., Ayala, A. P., Presa Muñoz De Toro, Patricia Marcela De La, Lopez García, A.
Tipo de recurso: artículo
Fecha de publicación:1997
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/60215
Acceso en línea:https://hdl.handle.net/20.500.14352/60215
Access Level:acceso abierto
Palabra clave:538.9
1er-Principles
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
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repository_id_str
spelling Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃Fabricius, G.Peltzer, E. L.Rodriguez, BlancaRodriguez, C. R.Ayala, A. P.Presa Muñoz De Toro, Patricia Marcela De LaLopez García, A.538.91er-PrinciplesFísica de materialesFísica del estado sólido2211 Física del Estado SólidoElectronic 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.American Physical SocietyUniversidad Complutense de Madrid19971997-01-0119971997-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/60215reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/602152026-06-02T12:44:21Z
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, G.
538.9
1er-Principles
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
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, G.
Peltzer, E. L.
Rodriguez, Blanca
Rodriguez, C. R.
Ayala, A. P.
Presa Muñoz De Toro, Patricia Marcela De La
Lopez García, A.
author Fabricius, G.
author_facet Fabricius, G.
Peltzer, E. L.
Rodriguez, Blanca
Rodriguez, C. R.
Ayala, A. P.
Presa Muñoz De Toro, Patricia Marcela De La
Lopez García, A.
author_role author
author2 Peltzer, E. L.
Rodriguez, Blanca
Rodriguez, C. R.
Ayala, A. P.
Presa Muñoz De Toro, Patricia Marcela De La
Lopez García, A.
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 538.9
1er-Principles
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
topic 538.9
1er-Principles
Física de materiales
Física del estado sólido
2211 Física del Estado Sólido
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
1997-01-01
1997
1997-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/60215
url https://hdl.handle.net/20.500.14352/60215
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869416258175238144
score 15,300724

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