[Wien] The effects of temperature on electronic band structure

[baolingh@umich.edu]

Dear Jalali,
   Thanks very much!

Baoling


Quoting Saeid Jalali <s_jalali_a at yahoo.com>:

>  In general regular ab inito DFT studies are devoted to calculate 
> physical quantities at T=0 K. However, there are some trick to take 
> temperature into account that you would for more information have a 
> look at the following suggesstions of Stefaan:
>  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-September/000771.html
>
>  If you are using the BoltzTrap code to calculate transport 
> properties, this code calulates the temperature-dependent transport 
> tensors from the temperature-independent conductivity distributions 
> and the first (partial) deraivitive of the well-known Fermi 
> distribution function with respect to enery (keeping temperatue 
> constant) as disscused by Georg. Madsen and David J. Singh (2005), 
> see 
> http://www.chem.au.dk/~webuorg/new/groups/gm/BoltzTrap/BoltzTrap.html. This 
> means that the temperature dependence comes from the Fermi 
> distribution function and not directly from your DFT calculations.
>
> baolingh at umich.edu wrote:
>  Dear Wien2K users,
> I am interested in the effects of temperature on the electrical
> transport properties, such as the Seebeck coefficients and electrical
> conductivity. First of all, I want to know the effects on the band
> structure. It seems this can be done with the help of perturbation
> theory. But I don't know how to introduce the temperature in the
> calculation. Does anyone know how to do it in Wien2K without changing
> the initial atomic positions? Your help is gratefully appreciated.
>
> Thanks very much
>
> Baoling Huang
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> Sincerely yours,
> S. Jalali.
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
> Saeid Jalali Asadabadi,
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
> Phones:
> Dep. of Phys.      :+98-0311-793 2435
> Office             :+98-0311-793 2430
> Fax No.            :+98-0311-793 2409
> E-mail             :s_jalali_a at yahoo.com
> www                :http://www.ui.ac.ir
> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
>
> ---------------------------------
> Yahoo! Music Unlimited - Access over 1 million songs.Try it free.