[Wien] How to approximate the <I^2> value from wien2K

[pachineela rambabu]

Dear Dr. Gavin, thank you very much for the valuable information.

thanks,

On Wed, Feb 28, 2018 at 10:36 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> As far as I know, WIEN2k still does not include a package to calculate
> <I^2> [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
> at/msg14478.html ].
>
> For WIEN2k calculations, I have seen <I^2> calculated with the Gaspari-Gyorffy
> formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].
>
> "We thank W. E. Pickett for sharing the RMTA code with us" [
> https://doi.org/10.1103/PhysRevB.74.184519 ]
>
> However, I haven't seen Pickett's [ http://physics.ucdavis.edu/
> people/faculty/warren-pickett ] RMTA code available to the general public.
> As I recall, the calculation might require that you modify yourself
> atpar.f [ http://wien.zeus.theochem.tuwien.ac.narkive.com/
> ffod74Mc/calculation-of-electron-phonon-coupling-constant ].
>
>
> On 2/27/2018 3:54 AM, pachineela rambabu wrote:
>
> Dear Wien2k, the electron-phonon coupling can be calculated by using the
> formula
>
> *Lambda=(Eta)/(m<w^2>)*, Here Eta is Hopefield parameter and can be
> written as
>
> *Eta= N(Ef)*<I^2>*, Here N(Ef) is total density of states and <I^2> is
> the square of electron-phonon matrix element over fermi surface.
>
> By using some approximations <w^2> can be written as 0.5*(Theta D^2),
> here Theta D is Debye temperature. And m is average atomic mass
> So the final formula will become as
>
> *Lambda=(N(Ef)*<I^2>)/(m*0.5*Theta D^2).*
>
> Here i am facing the problem how to approximate the <I^2> value from
> wien2K band structure calculations.
>
> Please suggest a solution.
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180228/d5b20069/attachment.html>