[Wien] How to assign kz to slab bands?

[pluto]

Dear Prof. Blaha,

Thank you for the comment.

fold2Bloch might be exactly what I need! There are papers where it is 
mentioned in relation to ARPES.

Best,
Lukasz






On 2024-02-24 16:05, Peter Blaha wrote:
> 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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