Dear Fred,

Thank you very much for your immediate help.

I learned and I see the fitting is good. 

Thanks again!

 

Kug-Seung Lee

 

 

------------ 원본 메일 내용 ------------
보낸 사람 : fred.mosselmans@diamond.ac.uk
받는 사람 : ifeffit@millenia.cars.aps.anl.gov
메일 제목 : Re: [Ifeffit] Mn3O4 EXAFS fitting
보낸 날짜 : Mon, 1 Jun 2015 09:07:14 +0000
 

Dear Kug-Seung

Your main initial problem is you didn't understand the structure of Mn3O4. It is a spinel with two Mn sites one octahedral and one tetrahedral. You need to consider both sites to have a chance of fitting, and set multiplication factors on the relative amps in the ratio. It has 1/3 tetrahedral sites and 2/3 octahedral. You need to do the feff calculation twice with each site as the core atom.
In the attached project I have done this. You then end up with a lot of paths so to try to restrict the no of variables I have made several of sigma squared to be the same. I am sure this model could be improved upon but I wanted to show you how to get going in fitting the structure. In theory as the Mn tetrahedral site and octahedral sites are different oxidations states they might (should) have different E0s as well but with a limited data range this gets hard to test properly.

Best wishes
Fred Mosselmans


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Date: Mon, 01 Jun 2015 15:59:40 +0900
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To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Mn3O4 EXAFS fitting
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