QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Haozhu Wang on April 28, 2016, 19:18

Title: Spin-orbit Coupling in MoS2 Monolayer Structure
Post by: Haozhu Wang on April 28, 2016, 19:18

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? 

(https://dl.dropboxusercontent.com/s/ici0aip8zqganhi/bs_no_strain.png?dl=0)

Title: Re: Spin-orbit Coupling in MoS2 Monolayer Structure
Post by: Daniele Stradi on April 29, 2016, 09:17

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

Title: Re: Spin-orbit Coupling in MoS2 Monolayer Structure
Post by: Haozhu Wang on April 29, 2016, 16:30

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