[DFTB-Plus-User] Band gap of graphene

[Gabriele Penazzi]

On 07/08/2014 04:26 PM, SRKC Sharma Yamijala wrote:
> Dear DFTB+ community members,
>
> Following the DFTB+ manual and recipes, I set up the optimization
> calculation for graphene. When I have plotted the DOS, instead of
> attaining a zero-band-gap semiconductor, I found an insulator with ~3
> eV gap. I have tried with both mio and 3ob SKF files. I have attached
> the input and DOS for the reference.

Dear Chaitanya Sharma,

you're maybe looking at the wrong energy, deep in conduction band.
I've run your input file and the characteristic Dirac cone is there as
it should. You have to look at the Fermi energy, which is indicated at
the bottom of the detailed.out file.

Best Regards,
Gabriele


>
> It would be a great help for me if any one of you can point out the
> mistake.
>
> I have seen many papers using DFTB+ to study Graphene/G-NRs/G-QDs. So,
> I hope at least somebody can provide their input file and the
> corresponding SKF files to help me to start a new project.
>
> Thanking you for your support,
> Sincerely,
> Chaitanya Sharma.
>
> P. S.: I have already seen all the threads starting from 2007 to 2014
> (and I have been following the forum from the last 2 months) and I
> couldn't find a problem of this kind (except one and which is
> unanswered). From recent threads I found that,*Dr. Anusha and
> Dr. /Bálint Aradi/* are discussing on GNRs, so I request them to help
> me in this regard, if they can.
>
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
>
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-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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