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I'm doing research of semiconductor heterostructures and I need to unfold Brillouin zone in VASP. So I have supercell system band structure and I need to unfold it into the bulk-type dispersion curves which we get for the primitive cell calculation. If you know how to do it in VASP, please share.

There was a paper of Boykin et al, PRB 71, 115215 (2005), where such methodology was presented, but it was developed for tight-binding codes where they have Slater-Koster parameters and orbitals assigned to every atom. Do we have similar techniques for plane-wave codes?

Thank you.

Sure, you could use the tight binding approach. Are you asking if these are implemented in VASP (they are not) or how to set up a tight binding model Hamiltonian? Could you please clarify exactly you mean by unfolding the Brillouin Zone? Thanks

please simply use group-theory to unfold the band structure

Thank you, admin. Could you provide some references where this unfolding method was described?

Thank you.

I also would like to get know about this too. It will be great if any of you could provide some references. Thanks a lot.

I did not understand at first what "Brillouin Zone unfolding" meant but if you are to use group theory it is just along the lines of highest symmetry, no?

I've posted a reply to a similar question at a more recent thread http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.13079
I've written a code to do that for plane-wave based calculations. See Phys. Rev. B 89, 041407(R) (2014) for the method. The code is available online at http://www.ifm.liu.se/theomod/compphys/band-unfolding