[DFTB-Plus-User] NEGF 12,0 Nanotube

[Gabriele Penazzi]

--
Dr. Gabriele Penazzi BCCMS - University of Bremen
http://www.bccms.uni-bremen.de/ http://sites.google.com/site/gabrielepenazzi/ phone: +49 (0) 421 218 9328 mobile: +49 (0) 151 19650383 skype: gabriele.penazzi fax: +49 (0) 421 218 4764

> On 28/feb/2015, at 02:14, Michael Foster <foster362 at gmail.com> wrote:
> 
> Hi,
> 
> I have been trying to carry out a few test NEGF calculations. I have been able to run serial of the example calculations without a problem (i.e. nanoribbon); however, I'm having a few issues with a ideal 12,0 nanotube. My transmission curve is not symmetric (there should be a gap) as it should be for a 1D nanowire; I'm also having the same problem with a 5,5 nanotube (haven't tried any others).

Hi Mike,

I cannot open your input files now (out of office), but can you clarify what do you mean by "it is not symmetric"? If you refer to electron hole symmetry, it is normal that it goes lost at higher energies. 

Still the gap should be larger i guess, i'll give a look as soon as i can, dftb+negf usually works like a charm on cnts.

Note that the 5-5 is a bit a nasty one, if I recall correctly the small curvature should induce a gap if the cnt is fully  relaxed

> I'm hoping the problem has to do with my input file or structure but I can't seems to fix/find the problem. Attached is my input file, geometry and transmission curve. Any help would be greatly appropriated.
> 
> Thanks in advance,
> Mike
> 
> <image.png>
> <cnt_12-0.gen>
> <dftb_in.hsd>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150228/b047a5fd/attachment.htm>