Spin-orbit Coupling in MoS2 Monolayer Structure

[Haozhu Wang]

I'm now simulating MoS2 monolayer structure with DFT in ATK. The band gap at K point I get is 1.82 eV. However, I cannot get the conduction band splitting at K point. The method I'm using is DFT, LDA with PW functional for exchange correlation. I'm wondering what method should I use to get the spin-orbit coupling caused splitting? 

[Daniele Stradi]

Hello,

you should use a basis set and functional which supports spin-orbit coupling Please refer to this tutorial:
http://docs.quantumwise.com/tutorials/spin_orbit_bandstructures.html

[Haozhu Wang]

Hi Daniele! Thanks a lot! I've got the splitting.