[Pw_forum] pwcond with spin-orbital effect

[xirainbow]

Dear Gabriele Sclauzero:
It is very kind of you to give me so detailed explanation ：）
Thanks again ：）

On Fri, Oct 2, 2009 at 2:51 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>
> xirainbow wrote:
> > Dear all：
> >
> > I know the example 22 give a transmission with spin-orbital effect.
> >
> > Is the spin-orbital effect considered as perturbation？
>
> No, it is not correct to say this in my point of view. The SO effect is
> included through
> the use of so-called fully-relativistic pseudo potentials, as it is done in
> PWscf (see
> Andrea Dal Corso and Adriano Mosca Conte, Phys. Rev. B 71 115106 (2005) for
> details).
>
> > Does the pwcond.x use "Green function" method?
>
> No, it uses a scattering state approach, which integrates numerically a
> scattering
> equation in real space along the direction of transport (while in the
> perpendicular
> directions the PW basis of the PWscf calculation is retained).
> See:
> Hyoung Joon Choi and Jisoon Ihm, Phys. Rev. B 59, 2267 (1999)
>
> for the method originally developed for norm-conserving PPs and:
> Andrea Dal Corso, Alexander Smogunov, and Erio Tosatti, Phys. Rev. B 74,
> 045429 (2006)
>
> for the extension to US-PPs with spin-orbit coupling.
>
> > Can the pwcond.x deal with "voltage bias" condition?
>
> No, it is built within the Landauer-Buttiker linear response theory, which
> gives the low
> bias limit of the conductance.
>
> Regards,
>
> GS
>
>
>
>


> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
>
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