Organometallic benzene-vanadium wire: A one-dimensional half-metallic ferromagnet.
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 Vn(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.
Maslyuk
Volodymyr V
VV
Martin-Luther-Universität Halle-Wittenberg, Fachbereich Physik, D-06099 Halle, Germany.
Bagrets
Alexei
A
Meded
Velimir
V
Arnold
Andreas
A
Evers
Ferdinand
F
Brandbyge
Mads
M
Bredow
Thomas
T
Mertig
Ingrid
I