[Wien] hybridiztion

[Pavel Novak]

Dear Yongbin,

you can influence the hybridization by changing relative positions of
3d(Fe) and 5d(Gd) bands. If they will be well separated, hybridization
will be small, if their centers coincide, hybridization will be maximal.
To proceed, look first in the DOS projected on 3d(Fe) and 5d(Gd) states
and decide how you would like to shift them. Then use the command
runsp_lapw -orbc
that adds constant orbital potential acting on selected states of selected
atoms. First you have to construct by hand the orbital potential files
gdfe2.vorbup, gdfe2.vorbdn
these will have nonzero diagonal elements equal to the shift and zero
nondiagonal elements. Attached you can find an example of .vorbup for a
compound with two types of atoms, constant potential -0.2 H is added for
d-states of the 1st atom and +0.2 H for d-states of 2nd atom.

Regards
Pavel Novak
_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Wed, 27 Dec 2006, Yongbin Lee wrote:

> Dear WIEN users
>  In WIEN2k calculation, is there any way to reduce "hybridization" ?
> I have GdFe2 compound and I am interested in the 3d(Fe) states effects on
> 5d(Gd) states. So, I hope to perform the calculations that have stronger and
> weaker hybridization cases between 5d and 3d. It doesn't sound like first
> principles calculations but useful.
>  Could you give any clues about where hybridization comes through ? I mean,
> which routines are related to the hybridizations.
>
> Thank you for you help.
>
>  Regards
>  Yongbin
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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>
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