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.
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