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Electronic structure and transport properties of monatomic Fe chains in a vacuum and anchored to a graphene nanoribbon

Abstract : The electronic structure and transport properties of monatomic Fe wires of different characteristics are studied within the density functional theory. In both equidistant and dimerized (more stable) isolated wires, magnetism plays an important role since it leads to different shapes of the transmission coefficients for each spin component. In equidistant wires, electron localization around the Fermi level leads to symmetry breaking between dxy and dx 2y 2 bands. The main effect of the structural dimerization is to decrease the number of channels available for the minority spin component. When anchored to the edges of a graphene nanoribbon, the dimerization of the chain is preserved, despite the hybridization of the d states of Fe with the C atoms which gives way to a reduction in the number of d channels around the Fermi level. Most conduction is then led by an electronic channel from the ribbon and the spz bands from the Fe wires. Suggestions to improve the spintronic ability of Fe wires are proposed. © 2012 IOP Publishing Ltd.
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https://hal.univ-brest.fr/hal-03198958
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Submitted on : Thursday, April 15, 2021 - 11:54:33 AM
Last modification on : Friday, April 16, 2021 - 3:19:12 AM

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N.B. Nguyen, A. García-Fuente, A. Lebon, L.J. Gallego, A. Vega. Electronic structure and transport properties of monatomic Fe chains in a vacuum and anchored to a graphene nanoribbon. Journal of Physics Condensed Matter, 2012, 24 (45), ⟨10.1088/0953-8984/24/45/455304⟩. ⟨hal-03198958⟩

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