Organometallic benzene-vanadium wire: A one-dimensional half-metallic ferromagnet

V. Maslyuk, A. Bagrets, V. Meded, A. Arnold, F. Evers, Mads Brandbyge, T. Bredow, I. Mertig

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    Abstract

    Using density functional theory we perform theoretical investigations of the electronic properties of a freestanding one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multidecker V-n(C6H6)(n+1) clusters which can be synthesized with established methods. We predict that the ground state of the wire is a 100% spin-polarized ferromagnet (half-metal). Its density of states is metallic at the Fermi energy for the minority electrons and shows a semiconductor gap for the majority electrons. We find that the half-metallic behavior is conserved up to 12% longitudinal elongation of the wire. Ab initio electron transport calculations reveal that finite size vanadium-benzene clusters coupled to ferromagnetic Ni or Co electrodes will work as nearly perfect spin filters.
    Original languageEnglish
    JournalPhysical Review Letters
    Volume97
    Issue number9
    Pages (from-to)101103
    ISSN0031-9007
    DOIs
    Publication statusPublished - 2006

    Bibliographical note

    Copyright 2006 American Physical Society

    Keywords

    • SCHEMES
    • BASIS-SETS
    • MATRIX
    • SPECTROSCOPY
    • DECKER SANDWICH
    • SANDWICH CLUSTERS
    • POTENTIALS
    • EFFICIENT
    • IONIZATION ENERGIES
    • NICKEL

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