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Stability of the tetragonal phase of BaZrO3 under high pressure

hal.structure.identifierUniversité du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
dc.contributor.authorTOULOUSE, Constance
hal.structure.identifierUniversité de Liège
dc.contributor.authorAMOROSO, Danila
hal.structure.identifierUniversité du Luxembourg = University of Luxembourg = Universität Luxemburg [uni.lu]
dc.contributor.authorOLIVA, Robert
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorXIN, Cong
hal.structure.identifierMatériaux, Rayonnements, Structure [NEEL - MRS]
dc.contributor.authorBOUVIER, Pierre
hal.structure.identifierSynchrotron SOLEIL [SSOLEIL]
dc.contributor.authorFERTEY, Pierre
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifieriLM - Luminescence [iLM - LUMINESCENCE]
dc.contributor.authorVEBER, Philippe
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMAGLIONE, Mario
hal.structure.identifierUniversité de Liège
dc.contributor.authorGHOSEZ, Philippe
dc.contributor.authorKREISEL, Jens
dc.contributor.authorGUENNOU, Mael
dc.date.issued2022-08
dc.identifier.issn2469-9950
dc.description.abstractEnIn this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at 10 GPa and find no evidence for any other phase transition up to 45 GPa, the highest pressures investigated, at variance with past reports. We re-investigate phase stability with density functional theory considering not only the known tetragonal (I4/mcm) phase but also other potential antiferrodistortive candidates. This shows that the tetragonal phase becomes progressively more stable upon increasing pressure as compared to phases with more complex tilt systems. The possibility for a second transition to another tilted phase at higher pressures, and in particular to the very common orthorhombic Pnma structure, is therefore ruled out.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enStability of the tetragonal phase of BaZrO3 under high pressure
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.106.064105
dc.subject.halChimie/Chimie inorganique
dc.subject.halChimie/Matériaux
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.identifier.arxiv2205.06594
bordeaux.journalPhysical Review B
bordeaux.page064105
bordeaux.volume106
bordeaux.issue6
bordeaux.peerReviewedoui
hal.identifierhal-03670354
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-03670354v1
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