[Ifeffit] S02 and k_min
Anatoly I Frenkel
afrenke2 at yu.edu
Sun Dec 2 12:13:14 CST 2012
If you use the same kmin for the standard and the unknown you will minimize the ambiguity.
----- Reply message -----
From: "Michael Morrill" <mike.morrill at gatech.edu>
To: "ifeffit at millenia.cars.aps.anl.gov" <ifeffit at millenia.cars.aps.anl.gov>
Subject: [Ifeffit] S02 and k_min
Date: Sun, Dec 2, 2012 1:02 PM
I am currently performing a simple curve fit on bulk MoS2 using an atoms file for crystalline MoS2. I've found that increasing k_min on my fit (e.g. from 2 to 4) improves the quality of the fit (R-factor from 0.028 to 0.009), but also increases S02. If I use a large enough k_min (but not so large I run out of data), S02 gets as high as 1.2 +/- 0.05. This trend is observable for single and multiple k-weight fittings.
While I understand that S02>1.0 does not necessarily invalidate the fit, I am not sure how to justify which parameter values are the best seeing that "0.8<S02<1.0" is often one of the justifications that everything "is reasonable." Ultimately, I want to assume the S02 is chemically transferrable and use it for curve fits on metal oxide supported MoS2.
Any direction on the mater would be greatly appreciated.
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