Electronic structure and lattice anisotropy of Cd(UO₂)0₂

Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

Band theoretical results are presented on cadmium uranate, based on computations within the density functional theory. For isotropic volume change the bulk modulus amounts to 166 GPa but larger values are found for anisotropic compression along the crystal axes with highest magnitude, Bb-axis aniso = 423 GPa along O–U–O, within which the strongest bonding is found. This leads to propose a major role for uranyl cation as a building block of the system, formulated as Cd(UO₂)O₂.

Mots clés: Electronic structure; Inorganic compound; Anisotropy

Domaines: Matériaux

Samir F. Matar. Electronic structure and lattice anisotropy of Cd(UO₂)0₂. Chemical Physics Letters, 2009, 476 (4-6), pp.213-217. ⟨10.1016/j.cplett.2009.06.027⟩. ⟨hal-00408425⟩