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

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2014
dc.identifier.issn0304-8853
dc.description.abstractEnBased 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.
dc.language.isoen
dc.publisherElsevier
dc.title.enDrastic changes in the electronic and magnetic structures of hydrogenated U2Ti intermetallic from first principles
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jmmm.2014.01.003
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Magnetism and Magnetic Materials
bordeaux.page70-75
bordeaux.volume358-359
bordeaux.peerReviewedoui
hal.identifierhal-00956569
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00956569v1
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