[Wien] d-d band gap

[Rocquefelte]

Dear Amene Nouri,

You have different possibilities:

1/ One of the simplest is to plot the densities of states projected on 
the d-states of the atom.

Follow the w2web interface (Tasks -> DOS ...) for this purpose (x lapw2 
-qtl) ...

2/ You may also have a look at the band structure and more specifically 
the projection on the d-states of the atom.

Follow the w2web interface (Tasks -> Bandstructure ) and do not forget 
to do (x lapw2 -qtl -band).

You can also look at the scf file and recognize the position of the 
d-states and based on the knowledge of the Fermi level you will have an 
estimation of this d-d gap for a given k-point.

With my Best Regards

Xavier

Xavier Rocquefelte
Institut des Matériaux Jean Rouxel (CNRS UMR 6502)
Université de Nantes (France)
http://www.cnrs-imn.fr/Perso/XRocquefelte/index_a.html




Amene Nouri a écrit :
> Hello wien2k users
> How can I find  d-d band gap (difference between lowest unoccupied d state and highest occupied d state)of an atom in a compound? Should I know in case.scf file which :BAN000XX are connected to which state? How can I find it?
>
> Thanks in advance
>
>
>       
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