MATAR, Samir F.

doi:10.1016/j.jmmm.2014.01.003

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

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Journal of Magnetism and Magnetic Materials. 2014, vol. 358-359, p. 70-75

Elsevier

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Based on DFT calculations, hydrogen insertion in U2Ti intermetallic with AlB2-type structure leading to U2TiH3 with sites identified from energy discrimination between different hypotheses is found to decrease the cohesive energy through weakening of the Ti-U bonds, to expand the lattice along c hexagonal axis due to strong U-U in-plane bonding and to induce iono-covalent character with H−0.65. The anisotropic volume expansion involves a strong localization of out-of-plane uranium fz3-3zr2 orbitals leading to developing a magnetic moment on uranium in a predicted ferromagnetic ground state, opposite to non-magnetic intermetallic.< Réduire

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Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles

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