Band structure Unfolding of Supercells?

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Rafik Karaman

Dear Muhammad,

You may use the following links:

https://www.ifm.liu.se/theomod/compphys/band-unfolding/

https://itp.uni-frankfurt.de/~tomic/unfolding/

http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.104.216401

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.115202

https://www.researchgate.net/publication/263969198_Role_of_basis_sets_on_the_unfolding_of_supercell_band_structures_From_tight-binding_to_density_functional_theory

https://www.google.ps/search?q=Band+structure+Unfolding+of+Supercells&biw=1366&bih=667&tbm=isch&tbo=u&source=univ&sa=X&ved=0ahUKEwjGvsyE967LAhWG6RQKHboQA-UQsAQIQQ&dpr=1

Hoping this will be helpful,

Rafik

Article Role of basis sets on the unfolding of supercell band struct...

Philip James Hasnip

In addition to the above, there is also Peter Brommer's bandstructure supercell-to-primitive-cell tool (bs_sc2pc); see

J. Phys.: Condens. Matter 26 485501. doi:10.1088/0953-8984/26/48/485501.

All the best,

Phil

M A Askari

Sorry, I forgot to mention one thing that I am using vasp for Dft calculations.

Mingxing Chen

You are welcome to use our band unfolding program KPROJ, which is user-friendly and is interfaced to VASP.

Article Layer k -projection and unfolding electronic bands at interfaces