[Pw_forum] Temperature of Raman spectra

Stefano Baroni baroni at sissa.it
Wed Sep 2 08:39:04 CEST 2009


raman spectra depend on temperature through: 1) Bose occupation  
factors; 2) the dependence of frequencies on T; 3) the dependence of  
polarizabilities and their derivatives on T. I presume that (3) is  
very small, and I am not aware of any attempt to account of suche an  
effect; 2) is a standard anharmonic effect that can be approximately  
accounted for in a number of ways, such as e.g. the quasi-harmonic  
approximation; 1) is a trivial application of textbook formulas. HTE -  
Stefano B.

On Sep 2, 2009, at 7:48 AM, 刘永铎 wrote:

> Dear QE users:
>
>          Anybody knows how to control the temperature of Raman  
> spectra calculation? Is it 0 k by default?
>
> best
>
>
> Yongduo Liu
>
> University of California, Los Angeles
>
> MSE
>
> 聊天+搜索+邮箱 想要轻松出游,手机MSN帮你搞定! 立刻下载!  
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pensée - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html







-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090902/554fb74f/attachment.htm 


More information about the Pw_forum mailing list