[Ifeffit] Energy shift
"Dr. Dariusz A. Zając"
kicaj at ifj.edu.pl
Thu Oct 6 01:45:05 CDT 2011
Your attachment do not help in this case...
Do you know something more about sample? I suppose it is a thin layer.
Have you checked if you have no defects, vacancies, etc?
I suppose that you can follow instructions given in this post
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2009-January/008522.html
but you can be also interested in this topic:
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2009-June/004293.html
and especially in last posts.
you can also try this suggestion
http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2010-June/009471.html
In general - could you precise, what is k_{min} for your fit, and did
you use self consistent potential in calculations?
W dniu 11-10-06 02:28, JeongEunSuk pisze:
> Thank Dariuz and Bruce.
> TiO is deposited on Si substrate and PtO is fabricated on TiO2.
> I measered EXAFS with Pt L3 edge(11563eV) and The model is decided
> from FEFF8.0.
> PtO has only fist shell like attached files So I chose the simple
> model with octahedral structure (probe atom Pt, others O)
> When the EXAFS was fitted by feffit, the variables were three eo(Enot
> in Artemis, energy shift), do1(distance factor), sigo1(debye-waller
> factor).
> the results of fit is as following
> variable best fit value uncertainty initial guess
> eo = 19.283398 1.726426 0.000000
> do1 = -0.023227 0.009557 0.096000
> sigo1 = 0.003790 0.000583 0.003047
> r-factor: 11
> reduced-chi square: 95
>
> Energy shift by fit shows an amount of difference from Pt L3 edge. It
> is my problem.
> To reduce the energy shift, I tried to remove background carefully
> again and to change distance Pt-O.
> However the result was failed.
>
>
>
> ------------------------------------------------------------------------
> Date: Wed, 5 Oct 2011 08:24:16 +0200
> From: kicaj at ifj.edu.pl
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] Energy shift
>
> Hi,
> could say more precise what kind of energy shift you are talking
> about? the position of the white line or the Enot in Artemis. How big
> it is? Which version of Feff do you use? What do you mean writing
> "removing background carefully"? Background in the EXAFS fit? Any
> pictures to illustrate problem are welcome
>
> W dniu 11-10-05 03:25, JeongEunSuk pisze:
>
> Hell all
> I have the study for PtO nanoparticles with EXAFS.
> When I fitted the data to model, I had a problem for energy shift.
> I thought that the energy shift obtained from fitting must be
> below White line. However it was over white line.
> Although I removed background carefully and changed bond length in
> model, the energy shift was still big.
> I want to know other factors which affect energy shift.
>
>
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