How to perform band-structure unfolding in VASP?

I have created a band structure for 3x3x1 doped-supercell using VASP, and I obtained the figure below. Now I want to do band-unfolding. What are the simplest ways to do that ?

2 Answers

From the $$3 \times 3 \times 1$$ supercell and the $$\Gamma-M-K-\Gamma$$ path, I assume that you are investigating the band structure of a two-dimensional material with a hexagonal structure. Therefore, maybe the simplest way that you can follow immediately is using the VASPKIT package.

Coincidently, the example tutorial is about monolayer MoS2: https://vaspkit.com/tutorials.html#band-unfolding

Hope it helps.

BandUP: Band Unfolding code for Plane-wave based calculations

This software can help you. From the developers site:

BandUP is a code that allows you to obtain a primitive cell representation of the band structure of systems simulated using supercells. The unfolding of the bands is performed as described in the following papers:

Paulo V. C. Medeiros, Sven Stafström and Jonas Björk, Phys. Rev. B 89, 041407(R) (2014)

Paulo V. C. Medeiros, Stepan S. Tsirkin, Sven Stafström and Jonas Björk, Phys. Rev. B 91, 041116(R) (2015)

Information about the code: http://www.ifm.liu.se/theomod/compphys/band-unfolding/

And source code ready to download: https://github.com/band-unfolding/bandup