[Pw_forum] Temperature of Raman spectra

[Stefano Baroni]

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

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