Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles - Archive ouverte HAL
Journal Articles Journal of Magnetism and Magnetic Materials Year : 2014

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

Abstract

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.
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Dates and versions

hal-00956569 , version 1 (21-03-2014)

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Samir F. Matar. Drastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles. Journal of Magnetism and Magnetic Materials, 2014, 358-359, pp.70-75. ⟨10.1016/j.jmmm.2014.01.003⟩. ⟨hal-00956569⟩
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