I'm trying to study the electronic structure of a 1D antiferromagnetic (in which the spin is associated with copper atoms) system, via spin-polarized calculations.

The unit cell dimensions are provided below (in Angstroms and degrees):

_cell_length_a                         9.043546
_cell_length_b                         9.043546
_cell_length_c                         13.972318
_cell_angle_alpha                      106.841789
_cell_angle_beta                       106.841789
_cell_angle_gamma                      41.484879
_cell_volume                           719.729328

So is it necessary to perform band unfolding if I'm taking into account the magnetic unit cell which consists of two primitive unit cells (one with a spin-up state associated with the Cu atom it contains and the other with a Cu atom in the spin-down state)?

  • $\begingroup$ What you want to obtain from band unfolding? Seems your simulation cell is not so large in real space then you will obtain enough information in $k$-space. $\endgroup$
    – Jack
    Commented May 1, 2021 at 0:52
  • $\begingroup$ @Jack Hi!. I've updated the question with the cell dimensions. So is the cell small enough in real space so that I won't risk losing information in k space? $\endgroup$
    – Atom
    Commented May 1, 2021 at 12:36
  • $\begingroup$ Hi @Jack it's been more than 2 months since Atom replied to your question, was it helpful at all for attempting an answer here? $\endgroup$ Commented Jul 7, 2021 at 19:04
  • $\begingroup$ @Jack do you think you know enough about this topic to help attempt writing an answer? $\endgroup$ Commented Nov 5, 2021 at 15:27
  • $\begingroup$ @NikeDattani Its also been several months since Atom has logged in. If Jack can provide an answer with the current information, that would be good, but otherwise I can close it until Atom returns. $\endgroup$
    – Tyberius
    Commented Nov 5, 2021 at 18:10


Browse other questions tagged .