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- Maslyuk, Volodymyr V., et al.
(författare)
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Organometallic benzene-vanadium wire : A one-dimensional half-metallic ferromagnet
- 2006
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Ingår i: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 97:9, s. 097201-
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Tidskriftsartikel (refereegranskat)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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