[Ifeffit] Question about shift in E0

shelly Kelly dr.sdkelly at gmail.com
Tue Jun 7 13:32:40 CDT 2011

Hi Brandon,

Will you send me your athena and artemis project files?

Dr.sdkelly at gmail.com


Sent from my Palm Pre on the Now Network from Sprint
On Jun 7, 2011 2:09 PM, Andrew Korinda <a-korinda at northwestern.edu> wrote: 

Sorry Brandon, I see now everything I was asking for was I'm the first few emails. Enot is a local atomic shift in E0 as explained before. (sorry I'm not referencing, I only have my phone available this week) What I understand is you have set E0 to 27944 and 27950 then get Enot of -7 and -1 respectively. This leads to a local edge in the EXAFS equation of 27951 in both cases which is what I was getting at previously. But you say ~ so that means you have an real difference between the two, and the opposite of what I was thinking. Sorry if I caused any confusion.

Andy Korinda 
On Jun 7, 2011 6:27 AM, "Brandon Reese" <bjreese at gmail.com> wrote:> I was using feff6. Does your comment mean that when fitting Enot with Feff6,

> the results should be considered unreliable? I assumed the 0.5 eV shift in
> the mu spectra was small enough that the spectrum could be considered
> essentially at the same energy. That is why I was surprised with the

> (somewhat) larger shift in Artemis.
> Andy, are you asking what the difference is between E0-Enot for the two
> samples? If I picked E0 to be 27944 for all the samples( a round number near
> the 1st derv peak), Artemis would fit Enot to be ~5.5 for one group of

> samples and ~7 for the other group. Approximately the same offset was
> present if I let the parameters get chosen automatically, regardless of the
> absolute E0 (within reason).  Is this what you were asking, or did I

> misunderstand?
> Brandon
> Andy, E0-Enot came out to be 2794
> 2011/6/7 "Dr. Dariusz A. Zając" <kicaj at ifj.edu.pl>


>> **
>> Hi Brandon,
>> that was a reason why I wanted to clarify which parameters you use.
>> E0 (as a Fermi level) in Athena can be taken (but do not must) as a valence
>> state of measured ion for K edges, whereas in Artemis delE0 can correspond

>> to the potential of the one of nearest atoms to the measured one. If you
>> talk about Artemis and calculations, would be also helpful to know the
>> version of feff. It is known that for version up to 6. can be problem with

>> fitting values of Enot. And of course Matt answered you more clearly...
>> The difference of 0.5eV between spectra of reference sample can be simply
>> related with the energy resolution of the beam (beamline).

>> Maybe this will helps you more:
>> http://cars9.uchicago.edu/pipermail/ifeffit/2004-June/005607.html

>> http://cars9.uchicago.edu/pipermail/ifeffit/2006-February/006811.html

>> kicaj
>> W dniu 11-06-07 00:46, Brandon Reese pisze:
>> Kicaj and Matt,
>> Thanks for the replies. It is certainly reasonable to ask about the

>> experimental setup, that seems like a good first place to look for oddities.
>> Sorry about using E0 in two different contexts (Athena and Artemis).  I'll
>> switch to using E0 for the chosen parameter in Athena's background

>> subtraction and Enot for the guess parameter in Artemis.
>> I aligned the scans in Athena using the reference foil absorption edge. I
>> ended up shifting the scans in energy by ~1 eV or less based on the

>> reference foil. I then set the E0 parameter in Athena to the peak of the
>> first derivative. This value varied by about 0.5 eV (or less) between the
>> different samples. This is what I considered when I made the statement about

>> not seeing the oxidation change in the XANES. There is a shift of about 4 eV
>> compared to the reference foil, which I would expect because I am looking at
>> oxides.
>> I then extracted the chi(k) into Artemis, and used the same Feff

>> calculations/paths for each sample. In the Artemis fits I am seeing Enot
>> shifts of 1-2 eV, which is a fair bit larger than the error bars. If I chose
>> E0 at peak of the first derivative the Enot came out to be ~7 eV. Since this

>> seemed a little on the big side, I also tried setting E0 to be the top of
>> the white line, in that case Enot came out to be ~1 eV. The Enot shift
>> between samples was about the same either way. Could an argument be made

>> that there is a small shift in the overall oxidation state of the films,
>> possibly contributing to the changes in the conductivity changes in the
>> films? Does anyone have any references about using Enot shifts in this way?

>> Scott - The amplitudes of the XANES features are very close. in the
>> normalized spectrum the difference practically 0, and in the derivative the
>> amplitudes are ~5% off.  There is bit larger of a difference in amplitude

>> between the samples (in fluorescence) and a pure In2O3 powder (in
>> transmission) of ~10% in the first derivative. The samples are sputtered
>> from oxide sources, so the presence of metallic In should be pretty small. I

>> am interested about your comment on the relative sizes of the first
>> derivative peaks. Comparing my samples to the foil the oxide peak amplitude
>> is bigger than the metal peak by 10% or so. Could this be due to the

>> differences between fluorescence and transmission or not optimizing the
>> experiment to measure the foil?  Or could it be due to something else more
>> heinous?
>> I noticed on individual fits that the dR for the first shell came out

>> nearly the same (2.162 +/- .007 vs. 2.164) on the two samples, while the
>> Enot's had the 1-2 eV shift between the samples. I tried to fit the two
>> types of samples simultaneously while constraining the dR's (and a few 2nd

>> shell parameters) to be equal to each other and letting the Enot's float.
>> The relative Enot values came out close to what they were before. If I let
>> dR values fit independantly, there was no real change present. In other

>> words the multiple data set fit just made my EB's a bit smaller, but the
>> relative shifts stayed about the same.
>> Would there be some reasonable way in a multi-data set fit to constrain the

>> Enot's?
>> Brandon
>> On Mon, Jun 6, 2011 at 9:04 AM, Matt Newville <newville at cars.uchicago.edu>wrote:


>>> HI Brandon,
>>> If I understand right (and to echo Darius's questions), it seems like
>>> you measure samples with a metal reference, and aligned the spectra in

>>> Athena so that the references matched.  That's a fine way to go.   I
>>> would ask: how big were the needed energy shifts?
>>> Are the experimental mu(E) spectra aligned well at this point?   If

>>> you're studying metal oxides with different oxygen content, you might
>>> very well see oxidation in the XANES.   If I understand correctly,
>>> you're saying you don't see this.

>>> Then, you extracted the chi(k) from the aligned spectra.  How much did
>>> E0 vary for the shifted spectra in this background-subtraction step?
>>> Then, you pulled these chi(k) into Artemis, and see different E0

>>> shifts in the fits.  This E0 is a little different, in that it is the
>>> E0 shift applied to the Feff calculation to match the experimental
>>> spectra.  If you use different paths or different calculations, such

>>> E0 shifts might happen, and wouldn't be highly meaningful.
>>> I know that's not a complete answer, but hopefully that and Darius's
>>> questions will help,

>>> --Matt
>>> PS on  Q2: 1/ (kR)^2 vs 1 / kR^2
>>> This is probably either a typo, or a different convention based on the
>>> definition of f(k) as the electron scattering amplitude.   In the Feff

>>> world, it should be 1/kR^2, but using 1/(kR)^2 would just map f(k) to
>>> k*f(k).
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