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

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

View graph of relations

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
Issue number19
Pages (from-to)195405
StatePublished - 2008

Bibliographical note

Copyright (2008) American Physical Society

CitationsWeb of Science® Times Cited: 32

    Research areas

  • 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
Download as:
Download as PDF
Select render style:
Download as HTML
Select render style:
Download as Word
Select render style:

Download statistics

No data available

ID: 4832279