[Wien] SPLIT parameter for ELNES calculation

[Jorissen Kevin]

Yes, you are right.
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
Verzonden: do 20-1-2005 23:49
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: RE: [Wien] SPLIT parameter for ELNES calculation



L2 and L3 edges in experimental spectra actually come from different atoms
whose final states are different, if we assume only one electron
excitation in a single atom. So the automatic generation of both L2 and L3
in telnes is a time-saving way to know what the spectra looks like, but
not very close to the actual process. To get more strict results, it's
better to work out L2 and L3 respectively with different core-hole
configurations and superimpose them. Is this undestanding correct?
This question may seem to be trivial and it's indeed not necessary to be
so strict in many cases. However, I just want to make things clear since
I' m working on the fine structure of EELS.

Thanks

Shu Miao

On Thu, 20 Jan 2005, Jorissen Kevin wrote:

> The splitting can indeed be taken from the core energies; in fact, an update of telnes will do this automatically in the near future.
> Telnes calculates both L2 and L3 *always*, for one given core configuration (eg. core hole in L3).  The two edges are slightly different.  The split parameter sets the energy shift between them.
> If you set shift=0, the two edges will be superimposed without shift.  I don't think that is what you want.
>
> If you want to have just L3, set the shift to a very large value instead.
> Again, the future version of telnes will allow you to obtain the two components separately, and to simply input your experimental branching ratio, if you desire so.
>
> For Ti and Mn oxides, the 'split' energies taken from case.scfc are very good.
>
>
> Kevin Jorissen
>
> EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
> Dept. of Physics
>
> UA - Universiteit Antwerpen
> Groenenborgerlaan 171
> B-2020 Antwerpen
> Belgium
>
> tel  +32 3 2653249
> fax + 32 3 2653257
> e-mail kevin.jorissen at ua.ac.be
>
>
> ________________________________
>
> Van: wien-admin at zeus.theochem.tuwien.ac.at namens Shu Miao
> Verzonden: do 20-1-2005 20:52
> Aan: wien at zeus.theochem.tuwien.ac.at
> Onderwerp: [Wien] SPLIT parameter for ELNES calculation
>
>
>
> Dear users,
> For the whitelines of transition metals, L2 leaves a hole in 2p_1/2 and L3
> leaves a hole in 2p_3/2 in the final state. Since we ignore the
> possibility that two electrons are excited simulately within same atom,
> one atom can contribute to either L2 or L3, but not both. So is the SPLIT
> parameter in case.innes redundant?
> To simulate the whitelines, should I always set SPLIT to 0 and prepare L2
> and L3 separately, then overlay them manually? In this case, the splitting
> can be taken from the core eigenvalues in case.scf as Dr Peter Blaha
> mentioned in the "EELS of  L3 Ti edge" a few days ago. Does anyone have
> experience on the accuracy of this method? Can these eigenvalues
> reflect the energy change as small as chemical shift, eg, a few eV, in the
> material?
>
>
> Thanks
>
> Shu Miao
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>

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