First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Solid State Sciences Année : 2013

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

Résumé

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.

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Matériaux
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hal-00785221 , version 1 (23-04-2013)

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Samir F. Matar. First principles study of the electronic and magnetic structures and bonding properties of UCoC2 ternary, characteristic of C-C units. Solid State Sciences, 2013, 17, pp.128-133. ⟨10.1016/j.solidstatesciences.2012.12.003⟩. ⟨hal-00785221⟩
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