MATAR, Samir F.

doi:10.5560/ZNB.2014-3280

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

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Zeitschrift fur Naturforschung B. 2014, vol. 69, n° 1, p. 109-115

Verlag der Zeitschrift Fuer Naturforschung

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Band theoretical results within the density functional theory are reported for the uranates K2UO4 and Na4UO5. The two structures are differentiated respectively by uranyl and reverse uranyl-type short U-O distances characterizing the UO6 octahedra, as also reflected by larger compressibility and stability of the potassium-based uranate derived from energy-volume equations of states and the cohesive energy. A larger ionic character of Na4UO5 is inferred from comparative Bader charge analyses. The two uranates are insulators with a larger band gap and less extended valence and conduction bands for Na4UO5. Chemical bonding shows major interactions for U-O versus Na,K-O and is further differentiated as a function of the distances. The band structure results confirm the hexavalent character of the uranium atoms.< Réduire

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Alkali Uranates

Hexavalent Uranium

Equation of State

DFT

VASP

ASW

Bader

COOP

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Ab-initio studies of the electronic structures of the hexavalent uranium compounds K2UO4 and Na4UO5

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