[Wien] How to assign kz to slab bands?

[Peter Blaha]

Hi,

There is no automatic tool for this.

I detected surface states by an analysis of the partial charges of the 
atoms in the various layers. A surface state should have charge only in 
the surface (maybe a bit in the subsurface layer).

Note, there is   fold2bloch, which does backfolding of supercells, but I 
don't know what to do with the vacuum.
One could try to give him a supercell in z direction without vacuum and 
still use the eigenvectors from the supercell+vacuum calculation, but it 
may give complete nonsense.

Best regards
Peter Blaha

Am 23.02.2024 um 17:02 schrieb pluto via Wien:
> Dear All,
> 
> Everyone who has done a slab calculation knows that it contains some 
> surface states and some projected bulk bands.
> 
> These projected bulk bands are typically nearly identical to the bulk 
> projected bands. If we have a 10ML slab, they will essentially look like 
> cutting the bulk BZ 10 times along kz. In case of bulk bands obviously 
> each cut is assigned to some kz.
> 
> Now, we can compare bulk projected bands and slab bands, and then we 
> will more or less know which of the slab bands relate to which kz 
> (besides the surface states that don't have kz).
> 
> Is there a simple way to automatically assign kz to the slab bands?
> 
> One solution to this problem would be to calculate something like 
> <exp(ikz.r)|Psi(k_paral,E,r)>, which is essentially a Fourier transform 
> of the initial wave function for some energy and k_paral, i.e. for one 
> eigenvalue point in the band structure. Is that kind of matrix element 
> hidden somewhere in the WIEN2k output files?
> 
> Actually, this would also assign kz to the surface states, which could 
> also be useful in the photoemission context.
> 
> Best,
> Lukasz
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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