Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms

Joachim Alexander Fürst, Mads Brandbyge, Antti-Pekka Jauho, Kurt Stokbro

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    Abstract

    We present an ab initio study of spin-dependent transport in armchair carbon nanotubes with transition metal adsorbates: iron or vanadium. The method based on density functional theory and nonequilibrium Green's functions is used to compute the electronic structure and zero-bias conductance. The presence of the adsorbate causes scattering of electrons of mainly one spin type. The scattering is shown to be due to a coupling of the two armchair band states to the metal 3d orbitals with matching symmetry, giving rise to Fano antiresonances appearing as dips in the transmission function. The spin type (majority or minority) being scattered depends on the adsorbate and is explained in terms of d-state filling. We contrast the single-walled carbon nanotube results to the simpler case of the adsorbate on a flat graphene sheet with periodic boundary conditions and corresponding width in the zigzag direction, where the d-orbital selectivity is easily understood in terms of a simple tight-binding model.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume78
    Issue number19
    Pages (from-to)195405
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2008

    Bibliographical note

    Copyright (2008) American Physical Society

    Keywords

    • carbon nanotubes
    • vanadium
    • tight-binding calculations
    • density functional theory
    • electric admittance
    • spin polarised transport
    • adsorption
    • band structure
    • iron
    • ab initio calculations
    • Green's function methods

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