Dear Peter,
I apologize for late reply - I was travelling with a very limited access to
email ...
Thank you very much for your clarification. Yes, I understand now, I was
really mixing 2 different concepts - the spectrum quality (profile) and the
energy of the core levels. If I understand you cor
Dear Peter,
I apologize for late reply - I was travelling with a very limited access to
email ...
Thank you very much for your clarification. Yes, I understand now, I was
really mixing 2 different concepts - the spectrum quality (profile) and the
energy of the core levels. If I understand you cor
You are mixing 2 concepts:
a) Yes, the final state rule applies and thus for XES calculations you
should NOT use a core hole, but use the ground state DOS.
b) Strictly speaking, only E-tot is a valid quantity in DFT. In
particular, the eigenvalues are in principle NOT excitation energies.
How
There is a lot of literature on this. Have you looked at (for instance) the
work of Les Allen, as well as the work of the group who wrote the TELNES
script?
N.B., "electron gun", not "electronic gun". Electronic microscope is an all
too common typo.
On Fri, Aug 28, 2015 at 10:19 AM, Vladimir Timo
Dear Wien2k users and developers,
I am working with experimentalists and try to simulate the XES measured by
soft x-ray detector, coupled with electron microscope. So, the ionization
source in this setup is the electronic gun of the TEM. The test compound is
hexagonal layered BN, which was quite w
Dear Wien2k users and developers,
I am working with experimentalists and try to simulate the XES measured by
soft x-ray detector, coupled with electron microscope. So, the ionization
source in this setup is the electronic gun of the TEM. The test compound is
hexagonal layered BN, which was quite w
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