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hal.structure.identifierJapan Synchrotron Radiation Research Institute [Hyogo] [JASRI]
dc.contributor.authorITOU, M.
hal.structure.identifierJapan Synchrotron Radiation Research Institute [Hyogo] [JASRI]
dc.contributor.authorSAKURAI, Y.
hal.structure.identifierSynchrotron Radiation Research Center
dc.contributor.authorUSUDA, M.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCROS, Christian
hal.structure.identifierDepartment of Applied Chemistry [Faculty of Engineering, Hiroshima University]
dc.contributor.authorFUKUOKA, H.
hal.structure.identifierDepartment of Applied Chemistry [Faculty of Engineering, Hiroshima University]
dc.contributor.authorYAMANAKA, S.
dc.date.issued2005
dc.identifier.issn1098-0121
dc.description.abstractEnCompton scattering technique. The Compton profile is sensitive to the change of wave functions, and the good agreement between experiment and theory validates a theoretical prediction. A difference Compton profile between the Ba doped and nondoped clathrates (Si136) has been experimentally obtained and compared with that of a first-principles band structure calculation. The experiment and calculation show excellent agreement with respect to the overall shape in the profile. Analyses of partial density of the states (DOS) predict that, by doping Ba atoms into the Si cages, Ba 6s electrons are transferred into Ba 5d orbitals that are strongly hybridized with Si 3p orbitals. The hybridized states form a sharp peak of the DOS in close vicinity of the Fermi level, which plays an important role for the occurrence of superconductivity in Ba8Si46.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enCompton scattering of the silicon clathrate Ba8Si46: experiment and theory
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.71.125125
dc.subject.halChimie/Matériaux
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page125125 (4 p.)
bordeaux.volume71
bordeaux.issue12
bordeaux.peerReviewedoui
hal.identifierhal-00022360
hal.version1
hal.popularnon
hal.audienceNon spécifiée
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00022360v1
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