[Ifeffit] Ifeffit Digest, Vol 133, Issue 1

[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


On Wed, Mar 12, 2014 at 10:30 PM, <ifeffit-request at millenia.cars.aps.anl.gov
> wrote:

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> Today's Topics:
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>    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 <abhijeetgaur9 at gmail.com>
> To: ifeffit <ifeffit at 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 at 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 at cars.uchicago.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at 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 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Abhijeet,
>
>
> On Wed, Mar 12, 2014 at 8:52 AM, Abhijeet Gaur <abhijeetgaur9 at 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
> ***************************************
>



-- 
Dr. Abhijeet Gaur
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