ELF computation

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ELF computation

Post by DenisDavid » Thu Sep 27, 2018 11:12 pm

Dear Colleagues,

I work on XPS spectra analysis, particularly on electron energy loss spectroscopy. This work is experimental, but it would be great to compare our experimental results to theoretical ones. As the theory shows that the energy loss function (ELF) is proportional do Im(-1/Epsilon), the optical dielectric function is generally used, but it does not represent the effective electron energy loss because of the momentum transfer (nearly nul in the case of photons). In the case of Aluminium, we were able to model the ELF with the Lindhard-Mermin model which applies to metals, but computation with DFT (Exciting code, if I remember) was not able to reproduce our experimental result because of the erroneous q-dispersion computed by this package.

As I am an AbInit user, I tried to make this computation in the frame of the GW method. I saw that it is possible to compute the stopping power, but apparently this method does not give results as a function of E and q. Am I thinking wrong? Does it exist a possibility? I would be very happy if you could help me.

With my best regards,

Denis David
Instituto de Física
Universidade Federal da Bahia

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