[Wien] Projected bulk bandstructure

[MingWenmei]

Hi Pblaha,
Thank you so much for you immediate reply.I want to put together the slab band structure and corresponding bulk band structure, and then compare the two. If there appears some extra bands other than the well-defined bulk bands, we may perceive these extra bands are closely related to the surface structure from the slab.Then my question is: how I do the 2D-projected bulk band structure, since in wien2k the available band structure plot is basically 3-D plot(in the sense you should specify the k-points in (kx,ky,kz) form).
Thanks for sharing some experience.Wenmei Ming

> Date: Mon, 4 Apr 2011 08:33:25 +0200
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Projected bulk bandstructure
> 
> 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
> --------------------------------------------------------------------------
> 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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