The computation of the dispersion relations of carbon nanotubes can be optimized applying the zonefolding 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.
Optimized technique for the calculation of carbon nanotube dispersion relationships
MARCONCINI, PAOLO;MACUCCI, MASSIMO
2007-01-01
Abstract
The computation of the dispersion relations of carbon nanotubes can be optimized applying the zonefolding 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.File in questo prodotto:
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