Yet, the DFT expectation values for Sx, Sy,
Sz do not result in a spin of 1/2 (for the TMD heterostructure) but a little
bit less, 0.468, and this value is too different from 1/2 to say it is
numerical noise.
I'm not an expert in this subject, but I see it like this: you want to
isolate a quasi-particle band, which is more or less equivalent that
getting its Wannier function. When doing a non-collinear calculation,
Wannier functions are spinors.
It could be possible, for your case, to compute this Wannier function
and see if its spin angle turns out to be constant, e.g. because of
symmetry reason or dimensionality. (See Wannier90 example 17 or 18)
cheers
--
Lorenzo Paulatto - Paris
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
