[Pw_forum] Reproduce Raman simulation of Graphene nanoribbon using QE

[Takahiro Nakae]

Dear Prof. Seitsonen,

  Thanks for your reply. I understand the difference.
  When experimentally synthesixed GNRs are on located XY surface,
irradiation and scattering light align on Z axis during spectrum
measurement. Raman simulation treating with this orientation can afford
good agreements.

  I hope your code and/or publication will be available soon.

Best regards,

Takahiro Nakae, Ph.D

Institute of Advanced Energy
Kyoto University


On 2015/01/25 18:13, Ari P Seitsonen wrote:
> 
> Dear Takahiro Nakae,
> 
>    I guess I should give an answer, given that I produced the spectrum 
> in the article referred in your mail and the exercises to that course.
> 
>    The methods for calculating the Raman intensity of the different 
> phonons is not consistent between the article and the exercises: In the 
> former we used a separate program in which we could choose the wave 
> vectors of the incoming and scattered light, whereas in the latter a 
> spherical average (to my knowledge) is performed.
> 
>    We are working on publishing the code which would enable doing more 
> sophisticated analysis of the Raman spectra.
> 
>      Greetings,
> 
>         apsi