[Pw_forum] Raman activities with QE

[Leonid Kahle]

Dear All,

I am calculating Raman spectra for a crystal structure with the 
second-order response as implemented in the phonon-package, and have 2 
questions that are blocking me at this moment:

  - It is mentioned in the slides of QE-tutorials and in the source code 
(dynmat.f90 subroutine RamanIR) that the formula for the Raman 
cross-section is taken from D. Porezag, M. R. Pederson, Phys. Rev. B 54, 
7830-7836 (1996), but I do not see that the Bose-Einstein statistical 
factor is implemented as given in Eq. (5) of that reference. Was that 
omitted for a reason or am I looking at the wrong part of the code?

- Secondly, the Raman intensity is given for the non-polarized isotropic 
case. I am working with a crystalline material and was wondering whether 
anyone has a script to calculate the Raman scattering taking also into 
account polarization of incident and scattered beam.

That would be most helpful. Many thanks in advance!

Best regards,

     Leonid Kahle

-- 

Doctoral Assistant
EPFL STI IMX THEOS
ME-D2 1019 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)

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