[DFTB-Plus-User] Band Structure - carbon nanotube

[Bálint Aradi]

On 12/20/2013 06:12 PM, paupitz at rc.unesp.br wrote:
> Ok,
> 
> thank you Dr. Aradi for your comments. Indeed, the
> considered nanotubes are all aligned in z-axis direction.
> 
> Please, I would like to clarify another point regarding the paths
> in klines:
> 
> would it be a good choice
> to use a path similar to that used in the case of graphene
>     1   0.0 0.0 0.0
>    30   0.5   0.5   0.0
>    30   0.66667   0.33333   0.0
>    20  0.0 0.0 0.0
> 
> or not ? If not, what would be the recommended ?

Please note, that your nanowires are 1D structures, therefore, only
k-points along one axis (kz in your case) make sense. Orthogonal to the
kz-axis all bands should be completely flat, provided you have enough
vacuum between the tubes. The 2D bandstructures is sort of folded in a
1D-one when you roll up your graphene sheet to a tube. I'd strongly
recommend to look up a text book on nanotubes and try to understand the
relation between the 2D and the 1D bandstructures.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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