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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMAZEAU, Gérard
dc.date.issued2009
dc.identifier.issn0022-4596
dc.description.abstractEnBand theoretical results are presented on calcium uranate, CaUO<sub>4</sub>, based on computations within the density functional theory. From pseudo-potential calculations the equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 180 GPa but a much higher value is found for anisotropic compression along the hexagonal c-axis. This is assigned to the short U–O distances in linear uranyl polycation. Scalar relativistic all-electron calculations point to a semiconductor with ~3eV band gap. From density of states, chemical bonding and electron localization function ELF, oxygen is found to behave both as ionic and covalent in the coordination sphere of uranium. The results provide an illustration of the peculiar role of uranyl cation UO 22+ according to its chemical environment Energy versus volume variation for isotropic and anisotropic compressions within CaUO4. Fit results with Birch EOS are given in inserts.
dc.language.isoen
dc.publisherElsevier
dc.title.enElectronic band structure of CaUO<sub>4</sub> from first principles
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jssc.2009.07.023
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Solid State Chemistry
bordeaux.page2678-2684
bordeaux.volume182
bordeaux.issue10
bordeaux.peerReviewedoui
hal.identifierhal-00432953
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00432953v1
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