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

Sun Jun 16 01:26:19 CEST 2024

Dear Laurence and Gerhard,

Thank you for your valuable feedback. It means a lot to me.

I have one follow-up question. It would be great if you could kindly help me with this as well.

I have a group of Xe atoms (5-6 Xe atoms) and we have two experimental different EELS data (core loss) observation under different experimental conditions. Our guess is that the differences in the EELS data in the experimental EELS is that in one case The Xe atoms are neutral and in the other they are charged.

In the case of simulation, the neutral state is the default state for TELNES.

However,

  1.  May I please know how can I charge the system for TELNES?

  2.  I was going through some articles. I think I must remove/add the number of electrons in some file and add/remove the equal no of electrons in the background. Is this the right way? If not, please suggest the correct method.

  3.  If 2 is the correct method, I am confused as to which parameter, and in which file it has to be changed. Could you please comment.

  4.  Maybe this is a bad question, If I add/remove the no of electrons, how do I know from which atom the electron have been removed? Is there a way to find the charge spread?

It would be helpful if you could please guide me as this is the real moto to do the simulations.

Thank you.

With warm regards,
Pranjal
____________________________________________________________________
-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Fecher, Gerhard
Sent: Saturday, June 15, 2024 8:58 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

Maybe no one answered so far as no one understands your questions ?

>From the energy in 1., I guess you like to investigate the M5,4 edges, that is you excite an electron from the 3d5/2 and/or 3d3/2 core levels into unoccupied states (just above the Fermie energy).
You find the binding energies in case.scfc.

Do you use electrons or photons for the excitation?
What method are you thinking about to investigate the core levels:
EELS (mostly fixed electron (excitation) energy up to some hundred keV), XAS (varying photon energy in the order of the binding energies), APS (varying electron energy for excitation), or anything else ?

About 2: why do you need to increase Emax to such high values?
Do you like to excite the electrons into a state mare than 100 eV above the Fermi energy ?

If you investigate Xe atoms, why do you have more than one ?
About 3: the Wien2k manual tells (page 217 ff.):
"The atom number on line 2 (see above) corresponds to a class of equivalent atoms in case.struct.
Equivalent positions n1 to n2 will contribute to the spectrum (default : sum over all atoms in the equivalency class). ..... "

Maybe XSPEC does the job you are thinking about ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you, is that you have never actually known what the question is."

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Laurence Marks
Sent: Sunday, June 16, 2024 12:53 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

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<http://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<mailto: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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This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.
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