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Electronic band structure of carbon nanotube superlattices from first-principles calculations

AuthorsAyuela, Andrés ; Chico, Leonor ; Jaskólski, W.
KeywordsAb initio calculations
Band structure
Carbon nanotubes
Fermi level
Tight-binding calculations
Issue Date29-Feb-2008
PublisherAmerican Physical Society
CitationPhysical Review B 77, 085435 (2008).
AbstractWe report on first-principles calculations for metallic carbon nanotube superlattices N(12,0)/N(6,6) with N=1–4. Although the calculated band structures show a good overall agreement with the results of the simpler tight-binding π-electron approximation, electron interaction and correlation effects strongly modify some peculiar flatbands, previously found within a tight-binding approach [W. Jaskólski and L. Chico, Phys. Rev. B 71, 155405 (2005)]. In the ab initio approach, these bands are no longer dispersionless, much closer to the Fermi level, and are always nondegenerate, in contrast to former tight-binding results.
Description7 pp.-- PACS nrs.: 73.22.-f, 73.21.Fg, 73.22.Dj, 71.15.Mb.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.77.085435
Appears in Collections:(CFM) Artículos
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