Dear list I am using feff8. 2 to generate the XANES for Ni and compare it with the experimental spectra collected on pure Ni. To include the contribution from different scattering paths, I have increased the value of r_fms in steps. I find that
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Dear list

I am using feff8.2 to generate the XANES for Ni and compare it with the experimental spectra collected on pure Ni.
To include the contribution from different scattering paths, I have increased the value of r_fms in steps. I find that the intensity ratios of the generated spectra match with that of the experimental spectra when r_fms is around 5 angstroms (figure below). Further increasing the r_fms produces a mismatch in the intensity ratios of the calculated and the experimental spectra, as shown in the figure.

fig.jpg

As per my understanding, increasing the r_fms should include more scattering paths and give a better match with the experimental spectra.

Please comment on what might be the problem here.

Thanks in advance.

Jaskirat Brar
FMP Lab, South Campus
IIT Mandi, H.P., India