[Wien] Questions to BoltzTraP

[Steven Dixon]

                    Dear Madsen,  
  Thank you for your offering the code of BoltzTraP. I am 
 a new user of BoltzTraP, I have two questions about it:
 No. 1 I use BoltzTraP to calculate the Seebeck coefficient of 
 a binary compound. The n-type Seebeck coefficient 
 coincide with the experimental results at the 
 appropriate experimental range of carrier concentration, 
 but the p-typ Seebeck value is larger than the experimental
  results at about 100 uV/K in the whole effective carrier
  concentration. I also test the LPFAC, I found that I got the
  same Seebeck coefficient if I set LPFAC=5 and 30. The
  conduction band of my sample is similar with the parabolic
  band but the valence band is not the parabolic band, can we
  get the Seebeck coefficient that is similar with the
  experimental result only from parabolic band structure? Are
  there other reasons of the difference between the
  computed and experimental Seebeck coefficient?
  
 
 No.2 In the paper of Computer Physics Communications 175
  (2006) 67–71, you listed the picture of integrand factor
  ∂f/∂ε, (ε-μ) ∂f/∂ε, (ε-μ) 2∂f/∂ε. How can I get these values from
  the BoltzTraP code?
 
 
  Thanks in advance
  Best wishes
 Steven Dixon 
 

 
---------------------------------
8:00? 8:25? 8:40?  Find a flick in no time
 with theYahoo! Search movie showtime shortcut.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070122/423c0df5/attachment.html