Effect of electric field on MoS2 band structure

[Hesam]

I was trying to investigate the effect of electric field on the band structure of mono layer MoS2. If I use slater-koster method which gives good result for band structure of MoS2 (correct band gap around 1.8-2.0eV) I can't use self consistent method. If I use extended-hukel I get a  band gap of around 1.0 eV even without electric field which seems to be wrong. What can I do?

I have attached the python file.

Moreover, I also tried GGA DFT but the band structure didn't change with applying electric field. It start to change when the E field is in order of 3 V/Ang which is much higher than published values. How to make sure something fishy is not happening here? For example following paper shows band gap change in MoS2 by electric field of 1.0V/nm which is 30 times smaller than E field in ATK.

Ashwin Ramasubramaniam et al "Tunable band gaps in bilayer transition-metal dichalcogenides" PHYSICAL REVIEW B 84, 205325 (2011)

Thanks

[kstokbro]

In 13.8 you can use SCF slater koster. Note also that only 13.8 can treat skew cells with the multigrid solver, thus, you need to run the calculation with 13.8

The paper you refer to, PRB 84 205325, studies bilayer MoS2, while you investigate a single layer, so the calculations cannot be compared

[Hesam]

Many thanks for the reply. You are right, in the new version, it is possible to do that. Also thanks for pointing out that point about the paper.