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On the role of lattice dynamics on low-temperature oxygen mobility in solid oxides: a neutron diffraction and first-principles investigation of La(2)CuO(4+delta)

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
dc.contributor.authorPAULUS, Werner
hal.structure.identifierLaboratoire Léon Brillouin [LLB - UMR 12]
dc.contributor.authorCOUSSON, Alain
hal.structure.identifierCenter for Crystal Science & Technology
dc.contributor.authorHOSOYA, Shoichi
hal.structure.identifierInstitut des Sciences Chimiques de Rennes [ISCR]
dc.contributor.authorLE DRÉAU, Loïc
hal.structure.identifierInstitut des Sciences Chimiques de Rennes [ISCR]
dc.contributor.authorHERNANDEZ, Olivier
hal.structure.identifierInstitut des Sciences Chimiques de Rennes [ISCR]
dc.contributor.authorPRESTIPINO, Carmelo
hal.structure.identifierInstitut des Sciences Chimiques de Rennes [ISCR]
dc.contributor.authorIKBEL HOUCHATI, Mohamed
hal.structure.identifierLaboratory for Neutron Scattering and Imaging [Paul Scherrer Institute] [LNS]
dc.contributor.authorSCHEFER, Juerg
dc.date.issued2011
dc.identifier.issn1432-8488
dc.description.abstractEnThe structure of oxygen-intercalated La(2)CuO(4.07) has been investigated at 20 and 300 K by neutron diffraction on an electrochemically oxidized single crystal. At 20 K, reconstruction of the nuclear density by maximum entropy method shows strong displacements of the apical oxygen atoms towards [100] with respect to the F-centred unit cell, whilst displacements towards [110] and [100] were both found to be present at ambient temperature. Combining structural studies with first-principles lattice dynamical calculations, we interpret the displacements of the apical oxygen atoms to be at least partially of dynamic origin already at ambient temperature. Strong displacements of the apical oxygen atoms of stoichiometric and oxygen-doped La(2)CuO(4+delta) and corresponding associated lattice instabilities, i.e. low-energy phonon modes, are considered as a general prerequisite of low-temperature oxygen diffusion mechanisms. Lattice dynamical calculations on La(2)CuO(4+delta) suggest that the oxygen species diffusing at low temperature are not the interstitial but, more prominently, the apical oxygen atoms. The presence of interstitial oxygen atoms is, however, important to amplify via specific, low-energy phonon modes, a dynamic exchange mechanism between apical and vacant interstitial oxygen sites, thus allowing a dynamically triggered, shallow potential oxygen diffusion pathway. The crucial role of lattice dynamics to enable low-temperature oxygen mobility in K(2)NiF(4)-type oxides is discussed on a microscopic scale and compared to similar low-temperature oxygen diffusion mechanisms, recently proposed for non-stoichiometric oxides with Brownmillerite-type structure.
dc.language.isoen
dc.publisherSpringer Verlag
dc.title.enOn the role of lattice dynamics on low-temperature oxygen mobility in solid oxides: a neutron diffraction and first-principles investigation of La(2)CuO(4+delta)
dc.typeArticle de revue
dc.identifier.doi10.1007/s10008-010-1274-7
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Solid State Electrochemistry
bordeaux.page357-366
bordeaux.volume15
bordeaux.issue2
bordeaux.peerReviewedoui
hal.identifierhal-00658188
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00658188v1
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