4
$\begingroup$

Can someone provide guidance on how to include Spin-orbit Coupling (SoC) for the band structure calcualtion using SIESTA?

I have used the #Flag #Spin spin-orbit, but I only obtained spin dependence in one direction. Are there any other flags needed to obtain results for both up and down spins, or any alternative approaches to achieve this?

$\endgroup$
4
  • 1
    $\begingroup$ +1 Welcome to our forum! $\endgroup$
    – Camps
    Nov 25, 2023 at 12:56
  • $\begingroup$ I believe this is what you are looking for mattermodeling.stackexchange.com/questions/8457/… $\endgroup$ Nov 25, 2023 at 13:29
  • $\begingroup$ It is hard to know what you mean? Spin-orbit means you'll get a vector of spin, there is no "spin-up vs down", since the angles can vary in between. If you want spin-up/down to be separate spin-channels, then you would use a polarized calculation. $\endgroup$
    – nickpapior
    Nov 26, 2023 at 19:39
  • $\begingroup$ using Spin-orbit explicitly means you won't have spin up/down separated in the calculations since they are interlinked. So I think you misinterpret what it really means? $\endgroup$
    – nickpapior
    Dec 18, 2023 at 8:59

0

Browse other questions tagged .