[Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

[Laurence Marks]

1. Use Telnes
2. Use Telnes as this has the relativistic corrections in it and optic does
not. However, for reasonably accurate results you will have to use some
form of core hole.
3. If you have multiple types of atoms then you calculate for each and sum.
However, the experiments probably have background corrections so are only
for individual elements, e.g. the Xe and it's host matrix separately
___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Jun 14, 2024, 20:07 Pranjal Nandi <pnandi at ub.edu> wrote:

> Dear Community,
>
>
>
> Hello.
>
>
>
> Wien2k version 23.2
>
>
>
> I am presently working with Xe atoms and I have some doubts regarding the
> EELS simulation. They are as follows.
>
>
>
>    1. Xe EELS edges are seen at 672 eV. For me to observe this in WIEN2K,
>    I must use the optics package or TELNES3 (I think it is TELNES3)?
>
>    2. Once, I used Optics package and increased the emax in injoint to a
>    very high value and the emax in .in1c as well. But the system only
>    calculated for the first 100 eV approximately. I think I can’t reach 672 eV
>    with Optics package.
>
>    3. Now if I do TELNES, it is calculated for each atom. But the problem
>    is the EELS experimental results are a combination of all the atoms. How do
>    I correlate the simulated ELNES of each atom and the Experimental EELS
>    (single atom simulation vs experimental)?
>
>
>
> Any suggestion would be highly welcome.
>
>
>
> Thank you.
>
>
>
> With warm regards,
>
> Pranjal
>
>
>
>
>
>
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