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dc.date.accessioned 2022-02-10T17:48:38Z
dc.date.available 2022-02-10T17:48:38Z
dc.date.issued 1997-01
dc.identifier.uri http://sedici.unlp.edu.ar/handle/10915/130892
dc.description.abstract 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. en
dc.format.extent 164-168 es
dc.language en es
dc.subject electronic structure es
dc.subject ferroelectricity es
dc.title Electronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃ en
dc.type Articulo es
sedici.identifier.other doi:10.1103/physrevb.55.164 es
sedici.identifier.issn 0163-1829 es
sedici.identifier.issn 1095-3795 es
sedici.creator.person Fabricius, Gabriel es
sedici.creator.person Peltzer y Blancá, Eitel Leopoldo es
sedici.creator.person Rodríguez, Carlos Osvaldo es
sedici.creator.person Ayala, Alejandro Pedro es
sedici.creator.person Presa, Patricia Marcela de la es
sedici.creator.person López García, Alberto Raúl es
sedici.subject.materias Ciencias Exactas es
sedici.subject.materias Física es
sedici.description.fulltext true es
mods.originInfo.place Facultad de Ciencias Exactas es
mods.originInfo.place Instituto de Física de Líquidos y Sistemas Biológicos es
sedici.subtype Articulo es
sedici.rights.license Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
sedici.rights.uri http://creativecommons.org/licenses/by-nc-sa/4.0/
sedici.description.peerReview peer-review es
sedici.relation.journalTitle Physical Review B es
sedici.relation.journalVolumeAndIssue vol. 55, no. 1 es


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