[Pw_forum] electrical conductivity

[Alexandre Smogunov]

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.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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