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Geometric considerations of the monoclinic–rutile structural transition in VO2

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGUAN, Shian
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorROUGIER, Aline
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorSUCHOMEL, Matthew
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPENIN, Nicolas
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBODIANG, Kadiali
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGAUDON, Manuel
dc.date.issued2019-06-25
dc.identifier.issn1477-9226
dc.description.abstractEnThe mechanism of the displacive phase transition in VO2 near the transition temperature is discussed in terms of a geometrical approach, combining simple calculations based on the Brown's band valence model and in situ X-ray diffraction experimental results. Considering that the structural origin is well linked to the electrostatic potential optimization as in a Peierls model, our geometrical calculations and experimental studies are in agreement and suggest that VO2 phase transition is the consequence of very short atomic shifts mainly associated to a decrease of the 2nd sphere coulombic interactions. Hence, at a given temperature, the allotropic form (monoclinic versus rutile form) offering the largest unit-cell volume is stabilized over the lower unit-cell volume allotropic, while the transition occurs at the intercept of the unit cell variation versus temperature of the two forms, which exhibit significantly different thermal expansion coefficients.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.title.enGeometric considerations of the monoclinic–rutile structural transition in VO2
dc.typeArticle de revue
dc.identifier.doi10.1039/C9DT01241A
dc.subject.halChimie/Matériaux
bordeaux.journalDalton Transactions
bordeaux.page9260-9265
bordeaux.volume48
bordeaux.issue25
bordeaux.peerReviewedoui
hal.identifierhal-02319190
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-02319190v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Dalton%20Transactions&rft.date=2019-06-25&rft.volume=48&rft.issue=25&rft.spage=9260-9265&rft.epage=9260-9265&rft.eissn=1477-9226&rft.issn=1477-9226&rft.au=GUAN,%20Shian&ROUGIER,%20Aline&SUCHOMEL,%20Matthew&PENIN,%20Nicolas&BODIANG,%20Kadiali&rft.genre=article


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