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Interplay between Ca- and Ti-driven ferroelectric distortions in (Ba, Ca)TiO 3 solid solutions from first-principles calculations

hal.structure.identifierUniversité de Liège = University of Liège = Universiteit van Luik = Universität Lüttich [ULiège]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorAMOROSO, Danila
hal.structure.identifierThéorie de la Matière Condensée [NEEL - TMC]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCANO, Andres
hal.structure.identifierUniversité de Liège = University of Liège = Universiteit van Luik = Universität Lüttich [ULiège]
dc.contributor.authorGHOSEZ, Philippe
dc.date.issued2019-03-04
dc.identifier.issn0003-6951
dc.description.abstractEn(Ba,Ca)(Ti,Zr)O3 solid solutions are promising lead-free piezoelectrics near their polymorphic phase boundary, which is believed to be linked to the interplay between B-site driven ferroelectricity and A-site driven ferroelectricity. Focusing on (Ba,Ca)TiO3, we support this picture from first-principles calculations. In particular, we show how steric effects related to the partial substitution of Ba by Ca largely enhance the Ca-driven ferroelectricity, already virtually allowed in the parent CaTiO3. The emergent interplay between the Ca-driven and Ti-driven mechanisms lowers the energy barrier between different polar states, which eventually results in a quasi-isotropic polarization under substitution of a small concentration of Ba by Ca. A sizeable enhancement of the piezoelectric response directly results from these features.
dc.language.isoen
dc.publisherAmerican Institute of Physics
dc.title.enInterplay between Ca- and Ti-driven ferroelectric distortions in (Ba, Ca)TiO 3 solid solutions from first-principles calculations
dc.typeArticle de revue
dc.identifier.doi10.1063/1.5065655
dc.subject.halPhysique [physics]
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halChimie/Matériaux
bordeaux.journalApplied Physics Letters
bordeaux.page092902
bordeaux.volume114
bordeaux.issue9
bordeaux.peerReviewedoui
hal.identifierhal-02057208
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02057208v1
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