[Ifeffit] XANES calculation at Al-L23 edge for gamma alumina by FEFF8
park at gfe.rwth-aachen.de
Sun Nov 2 08:43:27 CST 2008
I want to calculate XANES at Al-L23 edge for gamma alumina.
It was knon that gamma alumina has a defected spinel structure. There
are 4- and 6-coordinated aluminium atoms by oxygen in the structure. And
16.77% vacancies exist at 6-coordinated aluminium stie.
For calculating XANES, I produced randomly vacancies in the input file.
And then I calculated XANES for two different crystallographic sites,
since they have different surroundings. Finally, spectra calculated were
weighted to reproduce total spectrum.
However, I could not get similiar total spectrum comparing to
Maybe can someone help me to calculate Al-L23 edge for gamma alumina?
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