On Sun, Oct 9, 2011 at 10:30 PM,
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Today's Topics:
1. lifetime broadening of pre-edge peaks? (Matthew Marcus)
2. Re: Zinc Sulfide fitting (JeongEunSuk)
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Message: 1
Date: Sat, 08 Oct 2011 14:36:56 -0700
From: Matthew Marcus <mamarcus@lbl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: [Ifeffit] lifetime broadening of pre-edge peaks?
Message-ID: <4E90C278.3060602@lbl.gov>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Is the core-hole lifetime broadening of pre-edge XANES peaks the same as at the main edge? I'm looking into issues of de-noising of XANES epsctra, so
need to figure out how narrow real features can be.
mam
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Message: 2
Date: Sun, 9 Oct 2011 07:06:52 +0900
From: JeongEunSuk <eunsuk1986@hotmail.com>
To: ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Zinc Sulfide fitting
Message-ID: <BLU151-W2672826EC60532B7643F18DAFF0@phx.gbl>
Content-Type: text/plain; charset="ks_c_5601-1987"
hello
Two phase can be mixed in ZnS. You need to check r-factor and reduced-chi squrare with two model.
If you want to fit only first shell,
I suggest.
first use cubic zinc-blende model in FEFF, and check goodness of fit.
second, fix the bond length of 3 bonding length and change the bond length of a rest.
when you use my suggestion, the variables in Artemis is delrS1(changable), sigmaS1(changable), others(fix)
Date: Thu, 6 Oct 2011 13:32:24 +0530
From: soham.chem@gmail.com
To: ifeffit@millenia.cars.aps.anl.gov
Subject: [Ifeffit] Zinc Sulfide fitting
Dear Ifeffit Community,
Zinc Sulfide exists largely in two phases, either the cubic zinc-blende
(F-43m) phase, or the hexagonal wurtzite (P63cm) phase.
The details of the NN distances are as follows :-
1. For cubic phase, the NN distances (Zinc to Sulfur bond lengths) are
2.3028 Angstroms each, 4 such bonds exist in a tetrahedral arrangement;
2. For hexagonal phase, there are 2 different NN distances (Zinc to Sulfur
bond lengths) 3 bonds having the length 2.3421 Angstroms each, and 1 axially
elongated bond of length 2.3465 Angstroms. So they differ only by 0.0044
Angstroms !
I am performing a first shell fit to Zinc Sulfide which exists in the
wurtzite phase (hexagonal_P63cm). However, I could fit it quite well taking
the cubic phase (Zinc blende_F-43m) as my starting model. The only thing is
that since bond distances are higher in a hexagonal phase than the cubic
phase, I end up with a considerable delr as I underestimated my starting
bond length value. Taking a wurtzite model involves defining two different
bond lengths (which differ only by 0.0044 Angstroms !), paths 1 and 2 in the
FEFF, whose sigma^2 values are quite similar. This gives unusually large
delr values and high sigma^2 for the longer axial bond, which looks
suspicious !
Do I really need to define the two bond distances separately of so close
values? Or taking a cubic phase will be sufficient? Please find the attached
project file (artemis.apj) where I have tried out some simulations with both
cubic and hexagonal models.
Here are a few details you asked for :-
The sample is a thin layer, it's pretty homogeneous and had no pinholes during measurements. The fit details are :-
k_min = 2, k_max = 14
R_min = 1, R_max = 3
The potential is self consistent in these calculations
Fitting was performed in the R-space
Best regards,
Soham.
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