Fermi Surfaces for Unfolded Band Structures

[scientistminion]

I really love the program. Thank you so much. I am curious if you could add fermi-surface visualization on unfolded band structures? Or is it possible to do that?

[kavanase]

Hi @scientistminion!
I think this could be possible, but a conceptual issue I'd see is that in the unfolded band structure, each band & k-point is no longer uniformly weighted as it is in a primitive cell calculation, and rather we have a spectral weight for each band position. Fermi surfaces typically assume each band is uniformly weighted.

We could ignore this by just taking each band with a non-zero weight, but mightn't be very representative, or a better option would be to weight the opacity of the plotted Fermi surface by this spectral weight. I think this could be doable using the easyunfold objects with the IFermi API.

[scientistminion]

That would be perfect, thank you so much!

[kavanase]

The developers (@zhubonan and I) are very busy these days. Maybe you could try using the easyunfold objects with IFermi's API for this?