Spin-orbit -coupling parameter

[abhishek77492652]

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

[Petr Khomyakov]

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.

[abhishek77492652]

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

[Petr Khomyakov]

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. 

[abhishek77492652]

Thanks for reply