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khsrali / LTB-Symm

LTB-Symm is a publicly available code that does two things: large scale tight-binding (LTB) calculation of 2D materials, and checks topological symmetries (Symm) of their wave functions.
https://ltb-symm.readthedocs.io
GNU General Public License v3.0
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Mono layer #8

Closed khsrali closed 1 year ago

khsrali commented 1 year ago

@LamaKing please investigate the case. Why the bands are not bent around M point?
We need to bring a show case of mono layer prior to publishing this code. Thanks

LamaKing commented 1 year ago

This and the factor 2 are connected of course...

LamaKing commented 1 year ago

It seems like it's due to folding and shrinking. See plot attached: blue line is bands along a Kpath in BZ of graphene but computed from a 5x5 supercell (and scaled by 2*sqrt(2)), green are the bands for the same system but computed in its actual BZ. The blue bands are only repetitions of the green one, okt? The red dash is band from a unit cell of graphene, giving the expected result.

The bottom line is: without unfolding, everything is such a mess that even graphene monolayer is difficult to interpret.

image