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

Publication: Research - peer-reviewJournal article – Annual report year: 2008

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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 and Materials Physics)
Publication date2008
Volume78
Issue19
Pages195405
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

Copyright (2008) American Physical Society

CitationsWeb of Science® Times Cited: 29

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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