FDMNES Simulation for ZnO
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 [cid:image001.png@01D937EA.4B65FBB0]
I am not familiar with FDMNES but it looks like you may have the core-hole
broadening parameter set too high.
Carlo
On Fri, Feb 3, 2023 at 10:12 AM Chen, Danting
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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-- Carlo U. Segre (he/him) -- Duchossois Leadership Professor of Physics Professor of Materials Science & Engineering Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre@iit.edu http://phys.iit.edu/~segre segre@debian.org
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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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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participants (4)
-
Carlo Segre -
Chen, Danting -
Mauro ROVEZZI -
Robert Gordon