[Ifeffit] XANES simulation

Motta Meira, Debora dmeira at anl.gov
Thu Aug 30 11:01:09 CDT 2018

Good morning everyone,
I'm trying to simulate XANES spectra for a material used for batteries. In the Figure, my experimental data are the blue (pristine material) and the red (charged state) curves. When I apply my EXAFS results to the original structure, to simulate using Feff, (I contracted the distances proportionally to what I found in the EXAFS fit) the XANES shifts accordantly, as you can see in the green and purple curves. However, the intensity is completely different. To fix this I changed S02 to 0.4. Additionally, I also correct the vr0 (found a value of -8.4) and I'm using Rpath = 5. The simulation using these parameters is the yellow curve. My problem is: using these parameters the simulation matches the experimental data, for the intensity and position, however, I'm missing the pre-edge and I also have a bump in the white line (yellow curve)...
Does anyone know how to fix it, please?

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Thank you, Debora
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