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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Autores principales: Fabricius, Gabriel, Peltzer y Blancá, Eitel Leopoldo, Rodríguez, Carlos Osvaldo, Ayala, Alejandro Pedro, Presa, Patricia Marcela de la, López García, Alberto Raúl
Formato: Articulo
Lenguaje:Inglés
Publicado: 1997
Materias:
Ciencias Exactas
Física
electronic structure
ferroelectricity
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/130892
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-130892
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Física
electronic structure
ferroelectricity
spellingShingle Ciencias Exactas
Física
electronic structure
ferroelectricity
Fabricius, Gabriel
Peltzer y Blancá, Eitel Leopoldo
Rodríguez, Carlos Osvaldo
Ayala, Alejandro Pedro
Presa, Patricia Marcela de la
López García, Alberto Raúl
Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
topic_facet Ciencias Exactas
Física
electronic structure
ferroelectricity
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.
format Articulo
Articulo
author Fabricius, Gabriel
Peltzer y Blancá, Eitel Leopoldo
Rodríguez, Carlos Osvaldo
Ayala, Alejandro Pedro
Presa, Patricia Marcela de la
López García, Alberto Raúl
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_sort Fabricius, Gabriel
title Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
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
publishDate 1997
url http://sedici.unlp.edu.ar/handle/10915/130892
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