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

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Maslyuk, Volodymyr V. ; Bagrets, Alexei ; Meded, Velimir ; Arnold, Andreas ; Evers, Ferdinand ; Brandbyge, Mads ; Bredow, Thomas ; Mertig, Ingrid
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Date of publication of this fulltext: 05 Jul 2021 09:43


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 ...


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