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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2012
dc.identifier.issn0009-2614
dc.description.abstractEnThe electronic structure of U3Si2C2, with the rare [SiC] unit is examined from ab initio with an assessment of the properties of chemical bonding. We show that plain GGA fails describing the experimental lattice parameters and the electronic structure. A better agreement with experiment (crystal determination and magnetic properties) is obtained with the GGA + U method and U = 4 eV. The energy-volume equation of state and the set of elastic constants are obtained showing incompressibility along the c-axis with U-C-Si alignment and a brittle material. Bonding of U1 and U2 selectively with Si and C and Si-C bonds are remarkable.
dc.language.isoen
dc.publisherElsevier
dc.subject.enElectronic structure
dc.subject.enInorganic compounds
dc.subject.enChemical bonding
dc.title.enFirst principles investigations of the electronic structure and chemical bonding of U3Si2C2 - A uranium silicide-carbide with the rare [SiC] unit
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2012.09.014
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics Letters
bordeaux.page88-93
bordeaux.volume550
bordeaux.peerReviewedoui
hal.identifierhal-00745725
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00745725v1
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