[DFTB-Plus-User] Lead DOS in molecular junctions
khadije.khalili at gmail.com
Fri Mar 24 08:41:26 CET 2017
Thank you, Balint,
On Fri, Mar 24, 2017 at 3:42 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:
> Dear Raha,
> > I am trying to do some transport calculations on single- and
> > bi-molecular junctions. I found NDR behavior in the later structures
> > and now I need to plot lead DOS to explain this effect. I am writing
> > to ask how I can do it. I mean it needs a different calculation or I
> > just can use my previous transmission results obtained from DFTB+.
> The leads are only taken into effect via their potential and surface
> greens functions during your transport calculations. If you want to plot
> the dos of the leads, use the periodic calculations you have made for
> each lead.
> Best regards,
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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