[Wien] The effects of temperature on electronic band structure

[Saeid Jalali]

  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
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Sincerely yours,
S. Jalali.
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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
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