[Wien] XAS in,out of plane component

[Peter Blaha]

Liebe Rossitza,

x xspec       runs a series of commands automatically (see UG) and by default it creates
               the p (or d) partial DOS an uses this for the spectrum.

However, you can modify the automatically created case.int file and choose a different
column in the qtl file, which coresponds to eg. the px or pz DOS.

Then run   x tetra, x txspec; x lorentz    separately and you have the spectrum
with eg. pz instead of the p-DOS.

isplit: in L23 spectra, you have transition from the p1/2 and p3/2 core level.
xspec does not know about this, but you can input the spin-orbit splitting (take it from
the scf file, where you find these two energies) by hand.
The intensities should be 2:1 (4 p3/2 and only 2 p1/2 electrons), but it turns out
that form many 3d L23 spectra this ratio is violated, because of interactions between
the core states. This cannot be reproduced by single electron theories.
(We are working on that and seem to ahve a solution ....)

Peter

> vieleicht kannst Du Dich daran erinnern, dass wir bei meinem Besuh in Wien
> kurz über in/out of plane Komponenten zun x ray adsorption Spektren
> gesprochen haben. Könntest Du mir bitte nochmal sagen, wie ich dies machen
> kann. Ein normales Spektrum habe ich bereits bekommen. Was ist genau die
> Funktion vom isplit zwischen den Rumfniveaus. Hier ist mein *inxs:
> Title: Atom 1 L2 absorption spectrum
> 13              (atom)
> 2               (n core)
> 1               (l core)
> 17.48,0.5,0.5       (split, Int1, Int2)
> -2,0.02,15      (EMIN,DE,EMAX)
> ABS             (type of spectrum)
> 1.00            (S)
> 2.0             (gamma0)
> 
> Vielen Dank im Voraus!
> Mit besten Grüßen aus Santa Barbara,
> Rossitza
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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