[Ifeffit] Ifeffit Digest, Vol 133, Issue 1

Matt Newville newville at cars.uchicago.edu
Thu Mar 13 10:48:16 CDT 2014


Hi Abhijeet,

On Thu, Mar 13, 2014 at 9:52 AM, Abhijeet Gaur <abhijeetgaur9 at gmail.com> wrote:
> 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



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