[Ifeffit] FDMNES Simulation for ZnO

[Mauro ROVEZZI]

Dear Danting,

As suggested by Carlo, reducing the core-hole broadening in the 
convolution parameters will give sharper features in the simulation. 
After that, I would adjust the Fermi level (again, at the convolution 
step) to get a better agreement with the first shoulder below the white 
line. Furthermore, you may adjust the lattice parameter to get a better 
agreement with the fine structure. If the sample is single crystal and 
wurtzite, you should take into account the polarization too.

To get a more detailed feedback, it would be good practice to share the 
FDMNES input file (including the convolution parameters) and more 
details about the measurement (e.g. transmission mode or fluorescence?, 
which polarization?, geometry?, monochromator resolution?, etc.) and the 
sample (powder or single crystal? Zincblende or wurtzite?, etc.).

Best,
Mauro

On 03/02/2023 17:12, Chen, Danting wrote:
> Dear All,
> 
> I tried to run some simulations through FDMNES about XANES of ZnO with 
> the absorber of Zn, and there are the results for simulated ZnO (red) 
> compared with the experimental one (Green curve).
> 
> The white line matches well but the two additional peaks are not shown 
> in the spectrum of simulated ZnO. I attached the input file for FDMNES 
> here. Do you have any idea to improve it? I am quite new to running the 
> simulation and would appreciate if you can give me some directions to 
> modify it.
> 
> Best Wishes,
> 
> Danting
> 
> 
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