Re: [Ifeffit] Ifeffit Digest, Vol 133, Issue 1
Hi Matt,
Thanks for your suggestion. I will use this for the analysis
of my sample.
I have a query that what if I change the Mn by Zn at the Atoms
page calculation so that the feff.inp file has already Zn instead of Mn.
Is there any difference between the two methods.
With thanks
Abhijeet
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than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Analysis of EXAFS data of a Zn sample with the theoretical
model of a similar Mn sample (Abhijeet Gaur)
2. Re: Analysis of EXAFS data of a Zn sample with the
theoretical model of a similar Mn sample (Matt Newville) ---------------------------------------------------------------------- Message: 1
Date: Wed, 12 Mar 2014 19:22:42 +0530
From: Abhijeet Gaur Hi all,
I am trying to analyse the EXAFS data of Zn sample whose
structure is not available.
The crystallographic data is available for a Mn sample which is
likely to have same coordination environment as Zn sample .
Is it possible to use the theoretical model generated for Mn
sample for the EXAFS analysis of the Zn sample?
How much error is expected in the structural parameters
obtained from such fittings? With thanks in advance --
Dr. Abhijeet Gaur
Hi Abhijeet,
On Thu, Mar 13, 2014 at 9:52 AM, Abhijeet Gaur
Hi Matt, Thanks for your suggestion. I will use this for the analysis of my sample. I have a query that what if I change the Mn by Zn at the Atoms page calculation so that the feff.inp file has already Zn instead of Mn. Is there any difference between the two methods.
With thanks
Abhijeet
If you replace Mn by Zn in atoms.inp, all Mn atoms will be replaced by Zn. If you do it in feff.inp, you can control which atoms (say, the central atom) are Zn and which are Mn. I think both approaches are reasonable. The "replace central atom in feff.inp" approach is a good way to simulate a dopant substitution (atom X at the Y site in structure Z), which dominates the sorts of problems I tend to look at, so I tend to think of that first. --Matt
participants (2)
-
Abhijeet Gaur
-
Matt Newville