Re: [Wien] How to assign kz to slab bands?

ginal Message- > From: Wien On Behalf Of Peter > Blaha > Sent: Sunday, February 25, 2024 12:33 PM > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] How to assign kz to slab bands? > > Caution: External email. > > > Yes, I know. > > But usually the mode

Re: [Wien] How to assign kz to slab bands?

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 +

Re: [Wien] How to assign kz to slab bands?

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

Re: [Wien] How to assign kz to slab bands?

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

[Wien] How to assign kz to slab bands?

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