unfolding of band structure

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Lilia Woods
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unfolding of band structure

#1 Post by Lilia Woods » Wed May 15, 2013 8:04 pm

Hello All,

I am performing supercell calculations and I have to unfold the obtained band structure. I saw some previous comments about this issue, but did not find them particularly useful.

Has anybody implemented unfolding in VASP? Or perhaps someone can share details how this can be done?

Thanks.
Last edited by Lilia Woods on Wed May 15, 2013 8:04 pm, edited 1 time in total.

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unfolding of band structure

#2 Post by admin » Fri May 17, 2013 10:52 am

The folding/unfolding can be done between symmetrically equivalent systems. The supercell is usually used in order to introduce some new feature, like a substitution, a vacancy, etc. New features change (decrease) the symmetry of the supercell. In such case the unfolding of the bandstructure to the bandstructure of the irreducible cell is not possible.
Last edited by admin on Fri May 17, 2013 10:52 am, edited 1 time in total.

paume
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unfolding of band structure

#3 Post by paume » Thu Jan 30, 2014 9:46 am

Actually, for systems with low density of perturbing agents (substitutions, vacancies, etc.), the unfolding of the bandstructure is not only possible, but even desirable. We have written a code, compatible with VASP, which does exactly this, and we've used it to unfold the band structure of graphene under the influence of different types of intrinsic and extrinsic perturbations [Phys. Rev. B 89, 041407(R) (2014)]. The code is available online at http://www.ifm.liu.se/theomod/compphys/band-unfolding. I hope it helps!
Last edited by paume on Thu Jan 30, 2014 9:46 am, edited 1 time in total.

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