[Wien] Projected bulk bandstructure

[Peter Blaha]

You would use the "fat band" representation and specify the surface atoms
and s,p or d-character.

This will show you bands which have large character at the surface.

As next step you repeat that for other atoms. The partial charges of a
"surface state" decay rapidly into the bulk and the corresponding band
should not have much (any) character of the central planes, while a
"bulk" state usually is big every where or has some oszillations.

Finally you may inspect the suspect surface state directly in the
case.qtl file and check the decainig charges into the bulk (or even
plot them as function of layers).



Am 04.04.2011 03:48, schrieb MingWenmei:
> Dear all,
> 
> In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is 
> (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure 
> calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface.
> 
> I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose?
> 
> Thanks so much.
> Wenmei Ming
> 
> 
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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