Angular momentum lz dependent band structure

[rishatdilmurat]

Dear,
I would like to calculate lz dependent band structure at the end as shown below. This is from the paper "Yang, Q., Li, Y., Felser, C. and Yan, B., 2025. Chirality induced spin selectivity and current-driven spin and orbital polarization in chiral crystals. Newton, 1(1).". If you can assist me with how to calculate, I would really appreciate it.

image.png

Best regards,
Rishat

[ahampel]

Hi Rishat,

I am not aware that this is possible currently in VASP. You can calculate the lm decomposed projection of each band along kpath. From this occupation matrix at each k point you can maybe calculate the orbital moment yourself. However, this does not print currently the orbital moment for each k point. I can discuss this internally if this is a feature we want to implement soon.

Another possibility is to do this via wannier90. You can create spinor MLWFs and then use wannier90's post processing routines, i.e. what is done in this tutorial should work with VASP as well: https://wannier90.readthedocs.io/en/lat ... ial_17/?h= . You can then use

Code: Select all

kpath = true
kpath_task = bands
kpath_bands_colour = spin

in the input file for wannier90 to color the bands according to their spin. You can also project on a specific Wannier function to select specific l-channels.

I hope that helps.

Best,
Alex