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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