Yes, I know.
But usually the model is to make a supercell (without vacuum) and put
some impurity into it. Then you can fold the supercell back becaus it is
a multiple of the small unit cell, and find bulk and impurity bands.
In your case, you don't have just a supercell, but a supercell + vacuum.
Thus c' is not just 3 x c (for a cell with 3 unitcells in c direction),
but vacuum has been added.
I don't know if backfolding would work in this case, maybe you can use
the trick I mentioned last time.
Am 25.02.2024 um 12:45 schrieb pluto via Wien:
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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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