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First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2013
dc.identifier.issn1293-2558
dc.description.abstractEnThe electronic structure of UCoC2, a di-carbide with the C-C units is examined from ab initio with an assessment of the properties of chemical bonding. The energy-volume equation of state shows large anisotropy effects due to C-C alignment along tetragonal c-axis leading to high linear incompressibility. Relevant features of selective bonding of uranium and cobalt with carbon at two different Wyckoff sites and strong C-C interactions are remarkable. The vibrational frequencies for C⋯C stretching modes indicate closer behavior to aliphatic C-C rather than Cdouble bond; length as m-dashC double bond. A ferromagnetic ground state is proposed from the calculations.
dc.language.isoen
dc.publisherElsevier
dc.title.enFirst principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2012.12.003
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page128-133
bordeaux.volume17
bordeaux.peerReviewedoui
hal.identifierhal-00785221
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00785221v1
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