[Ifeffit] FEFF simulation of DFT optimized structure at Fe K-edge

[Harry Zhang]

Dear all,

Thank you very much for answering many questions related to XAS! I am
working on Fe modified zeolites and trying to simulate the Fe K-edge XANES
using DFT optimized structures by FEFF10. I found the shape of simulated
results are quite similar to the experimental data. However, there is an
around 1.4 eV difference between the edge positions of the experimental
data and the simulated results. I have calibrated the experimental spectra
using reference sample (Fe foil) measured at the same time at synchrotron.

I wonder if there are some methods to calibrate the edge energy of the
simulated results. Thanks a lot for your help!

Best regards,
Harry
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