[Ifeffit] Debye model and Debye Waller factor

[Cammelli Sebastiano]

Dear Bruce 

In your "Introduction to FEFFIT"
(http://feff.phys.washington.edu/~ravel/) you suggest in the beginning
to use the DW factor according to the Debye model [debye(temp, thetad)]
for the simple Cu foil. Then you ask to try with the Einstein model. I
gave a look at the theory but I did not understand how to apply it to
the fit. Anyway performing some FEFF calculation of this Cu foil, it
looks that the Debye model works quite well but I am a very beginner
feffusers and I am not an expert about IFFEFIT too. Anyway the samples I
have to analyze are metallic alloy mainly based on Fe with some diluted
element such as (Cu, Ni, Mn each less than 1at%). Is the Debye model
good approximation for transition metal alloy? Is it better just to
leave all Debye Waller factors free? 

In FEFF calculation, does it have any meaning to use the NOHOLE card and
the S02=0.9?

Thank you for your help

Best regards,

Sebastiano Cammelli 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20071019/4118bd70/attachment.htm>