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

dc.creatorFabricius, Gabriel
dc.creatorPeltzer y Blancá, Eitel Leopoldo
dc.creatorRodríguez, Carlos Osvaldo
dc.creatorAyala, Alejandro Pedro
dc.creatorPresa, Patricia Marcela de la
dc.creatorLópez García, Alberto Raúl
dc.date1997-01
dc.date2022-02-10T17:48:38Z
dc.date.accessioned2023-07-15T05:15:21Z
dc.date.available2023-07-15T05:15:21Z
dc.identifierhttp://sedici.unlp.edu.ar/handle/10915/130892
dc.identifierissn:0163-1829
dc.identifierissn:1095-3795
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/7472670
dc.descriptionElectronic 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.
dc.descriptionFacultad de Ciencias Exactas
dc.descriptionInstituto de Física de Líquidos y Sistemas Biológicos
dc.formatapplication/pdf
dc.format164-168
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.rightsCreative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.subjectCiencias Exactas
dc.subjectFísica
dc.subjectelectronic structure
dc.subjectferroelectricity
dc.titleElectronic structure of cubic SrHfO₃: Ferroelectric stability and detailed comparison with SrTiO₃
dc.typeArticulo
dc.typeArticulo


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