MATAR, Samir F.; DEMAZEAU, Gérard

doi:10.1016/j.jssc.2009.07.023

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

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

DEMAZEAU, Gérard
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

Langue

Article de revue

Ce document a été publié dans

Journal of Solid State Chemistry. 2009, vol. 182, n° 10, p. 2678-2684

Elsevier

Résumé en anglais

Band theoretical results are presented on calcium uranate, CaUO<sub>4</sub>, based on computations within the density functional theory. From pseudo-potential calculations the equation of state is obtained with equilibrium lattice properties in agreement with experiment. For isotropic volume change the bulk modulus amounts to 180 GPa but a much higher value is found for anisotropic compression along the hexagonal c-axis. This is assigned to the short U–O distances in linear uranyl polycation. Scalar relativistic all-electron calculations point to a semiconductor with ~3eV band gap. From density of states, chemical bonding and electron localization function ELF, oxygen is found to behave both as ionic and covalent in the coordination sphere of uranium. The results provide an illustration of the peculiar role of uranyl cation UO 22+ according to its chemical environment Energy versus volume variation for isotropic and anisotropic compressions within CaUO4. Fit results with Birch EOS are given in inserts.< Réduire

Métadonnées

Licence d’utilisation du document

Electronic band structure of CaUO<sub>4</sub> from first principles

Langue

Ce document a été publié dans

Résumé en anglais

DOI

Origine

Unités de recherche