[Pw_forum] electrical conductivity

[Amin Babazadeh]

Dear Dr.Alexandre
Thanks a lot for your help.
best the wishes
Amin

On 1/20/07, Alexandre Smogunov <smogunov at sissa.it> wrote:
>
> Dear Amin
> For theory and computational procedure you can look at our papers:
> PRB 70, 045417 (2004); PRB 73, 075418 (2006).
> In our method we follow closely to the method of Choi and Ihm
> described in details in PRB 59, 2267 (1999).
> Recent extension of our method to spin-orbit coupling is given in
> PRB 74, 045429 (2006).
> For practical examples you can have look at example12 and example22
> of ESPRESSO package.
> Good luck and feel free to ask any questions,
> Alexander.
>
>
>
> Phys. Rev. B 74, 045429 (2006)
>
> Quoting Amin Babazadeh <babazade at gmail.com>:
>
> > Dear Dr.Alexandre
> > Thanks a lot for your recommendation.But i have one more question.wouldyou
> > 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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-- 
AMIN
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