QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on June 2, 2018, 19:18

Title: Spin-orbit -coupling parameter
Post by: abhishek77492652 on June 2, 2018, 19:18

Can we calculate the spin-orbit-coupling parameter of MoS2  by using VNL-ATK?

Title: Re: Spin-orbit -coupling parameter
Post by: Petr Khomyakov on June 4, 2018, 09:40

Here is an example of calculations with spin-orbit interaction included: https://docs.quantumatk.com/tutorials/spin_orbit_bandstructures/spin_orbit_bandstructures.html. One suggestion is to use PBE functional in combination with SG15 pseudopotentials/basis sets instead of OMX if you have a version of ATK with SG15 implemented. Otherwise, follow the tutorial instructions.

Title: Re: Spin-orbit -coupling parameter
Post by: abhishek77492652 on June 4, 2018, 12:38

Can we include spin-orbit-coupling parameter explicitly while calculating bandstructure?

Title: Re: Spin-orbit -coupling parameter
Post by: Petr Khomyakov on June 4, 2018, 13:06

In the QuantumATK, spin-orbit interaction is taken into account during self-consistent calculation of the electron density/density matrix.  The band structure is then calculated in a post-processing manner for a fixed electron density/density matrix, so that spin-obit coupling will be accounted for in the band structure calculations automatically, i.e., you do not need to add any SO corrections/coupling to the band structure. 

Title: Re: Spin-orbit -coupling parameter
Post by: abhishek77492652 on June 4, 2018, 13:16

Thanks for reply