[DFTB-Plus-User] Lead DOS in molecular junctions

Bálint Aradi aradi at uni-bremen.de
Fri Mar 24 03:42:18 CET 2017

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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 801 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20170324/8e182732/attachment.sig>

More information about the DFTB-Plus-User mailing list