[Pw_forum] Query in conductance calculation

[Gabriele Sclauzero]

Dear Niharika joshi,

    I'm not sure to understand correctly your problem, but I think your case is similar to one of the examples on the webpage you mentioned, namely "Monatomic Ni wire with a spin reversal". You have to double to unit cell (in a specular manner) in the scf calculation of the scattering region, then use only the first half in the pwcond calculation.

In both cases there is one "junction", but two "interfaces" (one between left lead and scattering region and a second between scattering region and right lead).
The difference is that the leads are the same in the parallel case, while they are different in the antiparallel one.
In both cases, what the code computes is what one expects, the conductance for the single junction (i.e., for electrons "going" from the left lead to the right one through the scattering region).

HTH

GS


> Dear all,
> 
> I am trying to calculate transmission at a junction consisting of monolayer of graphene between two same transition metal slabs (TM) using the PWCOND code. Taking help from the examples discussed on the website ( http://iramis.cea.fr/Pisp/alexander.smogunov/PWCOND/examples.html ) I have calculated the transmission when the magnetic moment of TM on both the sides are aligned parallel  and antiparallel to each other.
> 
> While doing the calculation for the antiparallel case, two junctions are present in the scattering region. So the query that I have is, how do I calculate the transmission value for a single junction in this case?
> 
> -- 
> Niharika Joshi
> Project student, 
> IISER,Pune
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131031/5d33230a/attachment.html>