[Ifeffit] ODP: XAFS fitting with multiple atomic sites of absorbing atom
Zajac, Dariusz A.
dariusz.zajac at desy.de
Mon Jun 14 06:34:18 CDT 2010
could you specify how many independent data points and variables you have and you use for fitting?
Od: ifeffit-bounces at millenia.cars.aps.anl.gov w imieniu Jatinkumar Rana
Wysłano: Pn 2010-06-14 12:00
Do: Ifeffit users
Temat: [Ifeffit] XAFS fitting with multiple atomic sites of absorbing atom
I have measured XAFS spectra on Mn and Fe edge on my material. The
material contains 3 different atomic positions for Mn and 4 different
atomic positions for Fe.
Initially, I tried fitting Fe-edge/Mn-edge spectra using indiviual Fe/Mn
atomic position one-by-one (i.e. first take one Fe/Mn position,
calculate Feff paths, consider certain paths to fit specific R-range,
then take another Fe/Mn position and do the same) but the fit was not
good visually and in terms of goodness of fit parameters.
Then, i tried fitting Fe-edge/Mn-edge spectra, taking into account all
Fe/Mn atomic position together i.e. I separately calulated Feff paths
for each Fe/Mn atomic position and summed up related paths from each
Feff calculation for fitting a specific R-range. (The assumption being,
the experimental Fe-edge/Mn-edge XAFS spectra has varying contribution
from all Fe/Mn atomic position in crystal structure).
Anybody in the group could comment about my approach to fit such problem ?
Is there any specific strategy to fit such problem ?
I would be thankful if you could suggest some literature available on
Thanks in advance.
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