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