[DFTB-Plus-User] Different Fermi energy calculated by DFTB+NEGF and only DFTB+

[Bálint Aradi]

Dear Enlong,

> In the transport calculation, I used DFTB+NEGF to calculate the contact
> firstly, which is part of BNT at one end and the result is -10eV
> approximately. But if I just calculate the DOS or band structure to the
> same BNT part, the fermi energy is just -4eV. It is interesting since I
> think all other parameters are the same, only the calculation situation
> is different, one is just DFTB+ for DOS, the other includes NEGF to
> calculate contact properties before doing transport calculation. 

I am somewhat confused, when you talk about the Fermi-level in the
NEGF-calculations. This is an external parameter in those calculations.
Do you "self-consistently" set the Fermi level, until the number of
electrons is correct?

  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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