[DFTB-Plus-User] Regarding Fermi energy

[u3129004 at edu.gifu-u.ac.jp]

Dear Dr. Gabriele,

Thank you very much for your early reply. After calculation of contacts, 
I found that Fermi energy is -3.777471. 

So in this case, is the Fermi energy -3.777471?

However if the Fermi energy is -3.777471, it follows that this material 
is not semiconductor.

Sincerely yours,
Kazuma


----- Original Message -----
> Dear Kazuma,
> 
> in the transport calculation the Fermi level is not defined, because 
the
> system is not necessarily in equilibrium. The value 0.0 is just a
> placeholder.
> 
> In fact, you set yourself the Fermi level of the leads as input 
quantity
> in dtb_in.hsd.device.
> 
> 
> On 01/19/2016 05:05 PM, u3129004 at edu.gifu-u.ac.jp wrote:
> > Dear DFTB+ users,
> > 
> > I calculated graphene nanoribbon using DFTB+NEGF (please refer to an 
> > attached file). I checkd the position of Fermi energy by typing like 
> > following:
> > 
> > grep "Fermi energy" ./detailed.out
> > 
> > However it was found that Fermi energy = 0.0 eV.
> > I think this value is not true because in this case of graphene, 
this 
> > material should be semiconductor. 
> > 
> > Please tell me how to know right Fermi energy.
> > 
> > In addition, this is the first time I use DFTB+NEGF. So it is 
possible 
> > that I made mistakes in my input files. It would be very helpful if 
you 
> > could give me any advice.
> > 
> > Thank you in advance,
> > Kazuma
> > ---------------------------------------------------
> > Kazuma KIHIRA
> > Environmental & Renewable Energy Systems Division
> > Graduate School of Engineering, Gifu University
> > E-mail:u3129004 at edu.gifu-u.ac.jp
> > ---------------------------------------------------
> > 
> > 
> > 
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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
> mobile: +49 (0) 151 19650383
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>