MATAR, Samir F.

doi:10.1016/j.solidstatesciences.2012.12.003

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Solid State Sciences. 2013, vol. 17, p. 128-133

Elsevier

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The 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.< Réduire

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

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