[Ifeffit] lithium scattering paths

[Hu, Yang (HIU)]

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 

 

 

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