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First-principles study of (Ba, Ca)TiO3 and Ba(Ti, Zr)O3 solid solutions

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
dc.contributor.authorGHOSEZ, Philippe
dc.date.issued2018-05
dc.identifier.issn1098-0121
dc.description.abstractEn(Ba, Ca)TiO3 and Ba(Ti, Zr)O3 solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a focus on the lattice dynamics and the competition between different ferroelectric phases. We first analyze the four parent compounds in order to compare their properties and their different tendency towards ferroelectricity. The core of our study is systematic characterization of the binary systems (Ba, Ca)TiO3 and Ba(Ti, Zr)O3 within both the Virtual Crystal Approximation and direct supercell calculations. In the case of Ca doping, we find a gradual transformation from $A$-site to $B$-site ferroelectricity due to steric effects that largely determines the behavior of the system. In the case of Zr doping, in contrast, the behavior is eventually dominated by cooperative Zr-Ti motions and the local electrostatics. In addition, our comparative study reveals that the specific microscopic physics of these solid sets severe limits to the applicability of the Virtual Crystal Approximation for these systems.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enFirst-principles study of (Ba, Ca)TiO3 and Ba(Ti, Zr)O3 solid solutions
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.97.174108
dc.subject.halChimie/Matériaux
dc.identifier.arxiv1801.08886
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page174108
bordeaux.volume97
bordeaux.issue17
bordeaux.peerReviewedoui
hal.identifierhal-01866454
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01866454v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20B:%20Condensed%20Matter%20and%20Materials%20Physics%20(1998-2015)&rft.date=2018-05&rft.volume=97&rft.issue=17&rft.spage=174108&rft.epage=174108&rft.eissn=1098-0121&rft.issn=1098-0121&rft.au=AMOROSO,%20Danila&CANO,%20Andres&GHOSEZ,%20Philippe&rft.genre=article


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