Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet

Details Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet Organometallic Benzene-Vanadium Wire: One-Dimensional Half-Metallic Ferromagnet

2005-10-06

arxiv.org/abs/cond-mat/0510144v1

Phys. Rev. Lett. 97, 097201 (2006)

Physics

Condensed Matter

Materials Science

4 pages, 5 color figures, submitted to Physical Review Letters

Scientific paper

10.1103/PhysRevLett.97.097201

Using density functional theory we have performed theoretical investigations of the electronic properties of a free-standing one-dimensional organometallic vanadium-benzene wire. This system represents the limiting case of multi-decker V_n(C6H6)_{n+1} clusters which can be synthesized. 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 found that the half-metallic behavior is conserved up to 12%, longitudinal elongation of the wire. However, under further stretching, the system exhibits a transition to a high-spin ferromagnetic state that is accompanied by an abrupt jump of the magnetic moment and a gain of exchange energy.

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