Organometallic benzene-vanadium wire: A one-dimensional half-metallic ferromagnet
2006 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 97, no 9, 097201- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2006. Vol. 97, no 9, 097201- p.
IdentifiersURN: urn:nbn:se:uu:diva-155262DOI: 10.1103/PhysRevLett.97.097201ISI: 000240239000051OAI: oai:DiVA.org:uu-155262DiVA: diva2:424762