Dear ifeffit members,
I would like to ask a few questions about the FEFF calculation and fitting of scattering paths between the light lithium (scatters) and transition metals (central abs.). For materials containing Li, there are Li scattering paths in FEFF calculations, but usually with low "rank" or low "importance". Through my limited experience, I often ignored those paths when treating cations-disordered materials, where Li share the same crystallographic site with other TMs. For the pristine materials, if I include the Li paths, the fitting got unstable especially for the paths degeneracy. Things became more complicated with Li extraction/insertion in cycled cathode materials. Recently I am rechecking previous data (same cif, before XASViewer and now Larix), and I could "fit" some spectra with Li paths (the fitted parameters were not so crazy), which I never managed before (I tried a lot). I am wondering if there have been developments in FEFF or software that would allow better treats of Li scattering paths in shell fitting? The behaviour of Li and their influence on the TM local structure are quite interesting and important for our works, but I rarely see literature involving Li scattering paths. I just don't know if it is worth continuing to invest time and efforts on this...... I really appreciate if you can provide some suggestions and opinions J Thanks very much, Best regards, Yang
smime.p7s
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