Brillouin-zone unfolding in VASP

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Eugene · #1 Post by **Eugene** » Tue Nov 17, 2009 2:37 am

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.

panda · #2 Post by **panda** » Sat Nov 21, 2009 11:23 pm

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

#3 Post by **admin** » Tue Dec 01, 2009 2:02 pm

please simply use group-theory to unfold the band structure

Eugene · #4 Post by **Eugene** » Wed Dec 09, 2009 11:05 pm

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

Thank you.

superyoyo · #5 Post by **superyoyo** » Fri Dec 11, 2009 5:43 am

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.

panda · #6 Post by **panda** » Mon Dec 21, 2009 3:57 pm

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?

paume · #7 Post by **paume** » Thu Jan 30, 2014 10:16 am

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