[Wien] Calculation of core-hole spectra

[Jorissen Kevin]

Dear Rebecca,
 
Only one electron is moved, that is : taken out of the core orbital (case.inc) and going either to the first unoccupied state (== the edge onset) as a valence electron (you 'explicitly do the excitation'; add 1 valence electron in case.in2) or smeared out across the unit cell as a uniform charge (which means it is not considered in any way; add a background charge in case.inm).
 
 
 
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 Rebecca Nicholls
Verzonden: do 13-1-2005 17:32
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] Calculation of core-hole spectra




hello everyone

I would just like to check that the method I am going to use
for calculating core-hole EEL spectra involves adding and removing
electrons at the right time:

create supercell
remove electron from .inc and .in2
add electron into .inm
run scf cycle
add electron in .in2
x lapw2 -qtl
x initelnes
x tetra
x telnes

all comments appreciated!

thank you
Rebecca


> EELS (and X-ray absorption) spectra have a core-hole as final state. In
> most cases this should NOT be neclected!
> You can simulate it with WIEN by creation of a small supercell and put
> a core hole on one of your atoms, promoting this electron into valence.
> /edit case.inc and reduce the core oppupation; edit case.in2 and add this
> electron.
> run_lapw
> edit case.in2 and set the number of electrons back to "normal"
> run you spectra.

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