[Wien] Should the valence electrons configuration of charge transfer insulators be changed ?

[Laurence Marks]

For O, I will suggest using a 1/2 hole in the O 1K core state. A tricky
problem (which I do not have a full answer for) is what spin to use for the
core hole, and also the best method to avoid changes of spin-state (e.g.
runfsm).

On Sun, Nov 17, 2019 at 9:04 AM 丁一凡 <yfding0375 at foxmail.com> wrote:

> Respected Prof. Marks,
>
> Thanks for your so quick reply!  This method may not be suitable for me.
> My TEM experiment data are core-loss spectra (O K EELS). I want to simulate
> EELS that is consistent with the experiment, but I have not done it so far
> (perhaps because of charge transfer). I have downloaded the PRM paper and
> am reading them.
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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