[DFTB-Plus-User] Regarding Fermi energy

[Gabriele Penazzi]

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/
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