[Ifeffit] Two absorbing atom sites
luoy1 at muohio.edu
Tue Nov 3 15:43:39 CST 2009
Dear IFEFFIT List,
I learned that IFEEFIT can model a single absorber in two different
environment. Could anyone direct me to similar studies that have been done
or related tutorials?
Below are some thoughts and questions:
For example, there is 2 wt% A in both M1 and M2 structural sites in crystal
X as dopant.
I first create 2 FEFF models in Artemis, one has absorbing atom A only in M1
site and the other one has A only in M2 site. In the fitting process, is it
correct that I choose paths from both FEFF models and using different Eo and
So^2 for M1 and M2 sites?
And to model the site occupancy of A in each site, I can create a fraction
parameter "a" (which means there are a*2 wt% A in M1 site and (1-a)*2 wt% A
in M2 site). Is it correct to apply this fraction parameter only to So^2 to
model the site occupancy of A in M1 and M2 site?
I am worried this approach will use too many variables. Any suggestions on
the constraints/restraints that I can use?
Finally, is there anything else that I missed which needs to be considered
to do the modeling for this case of two different absorbing atom sites?
Any suggestion will be greatly appreciated! Thank you all in advance!
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