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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)


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Message: 1
Date: Wed, 12 Mar 2014 19:22:42 +0530
From: Abhijeet Gaur <abhijeetgaur9@gmail.com>
To: ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: [Ifeffit] Analysis of EXAFS data of a Zn sample with the
        theoretical model of a similar Mn sample
Message-ID:
        <CAEq27Q1tZfmsb+-3HK2=gWhK3ZGdXbSue79wpRT7wedG_nAjLQ@mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

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
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Message: 2
Date: Wed, 12 Mar 2014 09:38:17 -0500
From: Matt Newville <newville@cars.uchicago.edu>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Analysis of EXAFS data of a Zn sample with the
        theoretical model of a similar Mn sample
Message-ID:
        <CA+7ESbogwxgQcOp8nSwwdVpQarioP7q9Verwf67c-viD8WtLTg@mail.gmail.com>
Content-Type: text/plain; charset=ISO-8859-1

Abhijeet,


On Wed, Mar 12, 2014 at 8:52 AM, Abhijeet Gaur <abhijeetgaur9@gmail.com> wrote:
> 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

You should be able to start with the crystal structure of th Mn
compound, run Atoms to generate a feff.inp.  Then edit that feff.inp
file to make the absorbing atom (IPOT 0) Zn instead of Mn, that is
simply changing

    POTENTIALS
      * ipot   Z      tag
         0     25    Mn

to
    POTENTIALS
      * ipot   Z      tag
         0     30    Zn

It's possible that you would want to replace some of the Mn scatters
by Zn as well, but that depends on the details of the structure and
what you are trying to model.

You may see a significant refinement in Zn-O distance compared to the
Mn-O from that crystal structure.  Again, this would depend on the
details of the structure.

--Matt


------------------------------

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End of Ifeffit Digest, Vol 133, Issue 1
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