[Pw_forum] electrical conductivity

[Amin Babazadeh]

Dear Dr.Alexandre
Thanks a lot for your recommendation.But i have one more question.would you
please give some references for theory of calculation of transmission
coefficient by using scattering.I read your paper (Complex band structure
with ultrasoft pseudopotential:fcc Ni ...) and it was so helpful for
understanding the theory of calculating complex band structure.but now i am
interesting to know how we can use the complex band structure to find
transmission coefficient.
sincerely yours


On 1/18/07, Alexandre Smogunov <smogunov at sissa.it> wrote:
>
> Dear Amin
> What is implemented in ESPRESSO (in the PWCOND subdirectory)
> is the calculation of the ballistic conductance in nanocontacts which
> is actually proportinal to the total electron transmission at the Fermi
> energy (Landauer-Buttiker formula).
> The system you set up is {metal lead+scatterer+metal lead} then
> you run pw.x to calculate the self-consistent potential and use further
> pwcond.x to solve the scattering problem and to calculate transmission and
> reflection coefficients.
>
> regards, Alexander Smogunov
>
> Quoting Amin Babazadeh <babazade at gmail.com>:
>
> > dear users
> > I will appreciate if someone tell me how i can calculate electrical
> > conductivity in espresso?
> > thanks a lot
> > sincerely yours
> >
> > --
> > AMIN
> >
>
>
>
>
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-- 
AMIN
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