QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zzhang on October 8, 2009, 01:56

Title: spin orbit interaction
Post by: zzhang 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

Title: Re: spin orbit interaction
Post by: zh 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)  (http://www.iop.org/EJ/abstract/0953-8984/18/34/012/)

Title: Re: spin orbit interaction
Post by: zzhang 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

Title: Re: spin orbit interaction
Post by: Anders Blom 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.