DFTK.jl Support 2D bandstructures

Support 2D bandstructures

Open antoine-levitt opened this issue 3 years ago • 3 comments

trafficstars

Would be great if eg a graphene band structure worked out of the box (without manual kpoint path selection)

Jul 04 '22 12:07 antoine-levitt

FWIW Brillouin already has paths for the plane groups: basically it just needs a 2D basis instead of a 3D basis.

Sep 28 '22 00:09 thchr

See also the comments about special-casing 1D:

https://github.com/JuliaMolSim/DFTK.jl/blob/a96f551ed78a47f6cbd5280fedf08f6a7443d31e/src/postprocess/band_structure.jl#L19-L25

Sep 28 '22 06:09 mfherbst

#555 implements this using Brillouin and a user-specified space group (which for 2D lattices spglib cannot yet determine automatically)

Oct 10 '22 06:10 mfherbst