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

URN to cite this document:: urn:nbn:de:bvb:355-epub-462217
DOI to cite this document:: 10.5283/epub.46221

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

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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 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 ...