Premium
Optimized technique for the calculation of carbon nanotube dispersion relationships
Author(s) -
Marconcini Paolo,
Macucci Massimo
Publication year - 2007
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200675306
Subject(s) - carbon nanotube , folding (dsp implementation) , graphene , dispersion (optics) , computation , reciprocal lattice , dispersion relation , reciprocal , materials science , space (punctuation) , computer science , algorithm , nanotechnology , physics , optics , mechanical engineering , engineering , linguistics , philosophy , diffraction , operating system
The computation of the dispersion relations of carbon nanotubes can be optimized applying the zone‐folding technique only close to the graphene degeneration points. In order to achieve such an improvement, we propose a method that, using properly chosen unit vectors, allows to easily obtain the coordinates of the degeneration points inside the rectangular regions of the reciprocal space where the graphene dispersion relations are commonly cross‐sectioned. Finally, we show the results of the application of such a technique to the computation of the carbon nanotube energy bands. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)