Re: [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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Re: [Ifeffit] FDMNES Simulation for ZnO

[Robert Gordon]

Hi Danting,

I took a quick look at this. I like FDMNES, but I was not able to 
improve much on the spectrum using it.
There might be more to tweak, but I also tried FEFF10, and I think that 
has done quite well, particularly between
10 and 40 eV above the edge - exhibiting the finer structure on the 
second main feature:




The shoulder at the edge and the enhancement at ~ 55eV above are still 
not as well-reproduced,

but I think this is better than what FDMNES has yielded so far.

Maybe someone else might have suggestions for how to further improve the 
agreement.


cheers,
-R.



On 2023-02-03 8:12 a.m., 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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