Author Topic: spin orbit interaction  (Read 7483 times)

0 Members and 1 Guest are viewing this topic.

Offline zzhang

  • Regular QuantumATK user
  • **
  • Posts: 11
  • Reputation: 0
    • View Profile
spin orbit interaction
« on: October 8, 2009, 01:56 »
Hello All,

Is it possible to do a calculation of a bulk structure with spin-orbit interaction with ATK?

Thanks,
Zhiyong

Offline zh

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1141
  • Reputation: 24
    • View Profile
Re: spin orbit interaction
« Reply #1 on: October 8, 2009, 02:28 »
The functionality is not implemented in the current version of ATK.  To include the spin-orbit coupling in ATK, the fully relativistic pseudoptential should be generated first. In addition, the spin-obit term should be included in the Kohn-Sham Hamiltonian of bulk system. The details for  implementing the spin-orbit couping in LCAO method could be found in this paper:
L. F-Seivane et al, J. Phys.: Cond.Matt. 18, 7999 (2006)

Offline zzhang

  • Regular QuantumATK user
  • **
  • Posts: 11
  • Reputation: 0
    • View Profile
Re: spin orbit interaction
« Reply #2 on: October 8, 2009, 03:28 »
Thanks! Does the non-collinear spin dependent calculations take into spin-orbit effects? If not are there any plans to implement it in the future?

Zhiyong

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: spin orbit interaction
« Reply #3 on: October 8, 2009, 03:41 »
There are plans to include non-collinear spin, although it's not certain exactly when. This is, afaIk, unrelated to the spin-orbit coupling, however.