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

Authors
  • Maslyuk, V.
  • Bagrets, A.
  • Meded, V.
  • Arnold, A.
  • Evers, F.
  • Brandbyge, Mads
  • Bredow, T.
  • Mertig, I.
Publication Date
Jan 01, 2006
Source
Online Research Database In Technology
Keywords
Language
English
License
Unknown
External links

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.

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