QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Gaurav on October 30, 2019, 18:28

Title: Spin Orbit coupling in Silicene Nanoribbon
Post by: Gaurav on October 30, 2019, 18:28

Dear all,

I am trying to study the impact of substitutional doping in buckled silicene armchair nanoribbon in Quantum ATK 2019.3 version and followed the tutorial entitled 'Spin-orbit splitting of semiconductor band structures " for Si as a reference.
https://docs.quantumatk.com/tutorials/spin_orbit_bandstructures/spin_orbit_bandstructures.html#dyu1989spin

 I have taken exchange correlation functional to “SMGGA" along with OMX pseudopotentials. But, i am not getting a splited VB maximum band. Kindly help me out.

Title: Re: Spin Orbit coupling in Silicene Nanoribbon
Post by: Petr Khomyakov on October 30, 2019, 21:57

To include spin-orbit interaction, one should use SOMGGA functional.