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Lattice dynamics and Raman spectrum of BaZrO3 single crystals

hal.structure.identifierPhysics and Materials Science Research Unit
hal.structure.identifierMaterials Research and Technology Department
dc.contributor.authorTOULOUSE, Constance
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierTheoretical Materials Physics, Quantum Materials Center [Q-MAT]
hal.structure.identifierCNR SPIN
dc.contributor.authorAMOROSO, Danila
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
hal.structure.identifierMaterials Research and Technology Department
dc.contributor.authorXIN, Cong
hal.structure.identifieriLM - Luminescence [iLM - LUMINESCENCE]
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVEBER, Philippe
hal.structure.identifierUniversity of Warwick [Coventry]
dc.contributor.authorHATNEAN, Monica Ciomaga
hal.structure.identifierUniversity of Warwick [Coventry]
dc.contributor.authorBALAKRISHNAN, Geetha
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMAGLIONE, Mario
hal.structure.identifierUniversité de Liège
hal.structure.identifierTheoretical Materials Physics, Quantum Materials Center [Q-MAT]
dc.contributor.authorGHOSEZ, Philippe
hal.structure.identifierPhysics and Materials Science Research Unit
dc.contributor.authorKREISEL, Jens
hal.structure.identifierPhysics and Materials Science Research Unit
dc.contributor.authorGUENNOU, Mael
dc.date.issued2019-10
dc.identifier.issn1098-0121
dc.description.abstractEnBaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with sharp and well-defined features. Here, we report the evolution of the Raman spectrum of BaZrO3 single crystals in a broad temperature range (4–1200 K) and discuss its origin with the support of detailed first-principle calculations of the lattice dynamics. Phonon calculations are performed not only for the cubic phase of BaZrO3, but also for the low-symmetry phases with octahedra tilts that have been suspected to exist at the nanoscale. We show that the Raman spectrum shows no direct evidence for these nanodomains, but can instead be explained by classical second-order Raman scattering. We provide an assignment of the dominant features to phonon mode combinations. In particular, we show that the high frequency range of the spectrum is dominated by overtones and shows an image of the phonon density of states corresponding to the stretching modes of the oxygen octahedra.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enLattice dynamics and Raman spectrum of BaZrO3 single crystals
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.100.134102
dc.subject.halPhysique [physics]
dc.subject.halChimie
dc.subject.halSciences de l'ingénieur [physics]
dc.identifier.arxiv1907.02008
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page134102 (8 p.)
bordeaux.volume100
bordeaux.issue13
bordeaux.peerReviewedoui
hal.identifierhal-02367817
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02367817v1
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