QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on February 19, 2020, 05:42

Title: Problem in brillouin zone viewer
Post by: hsuya on February 19, 2020, 05:42

Here in quantum atk I found that there are no K or M points for selecting a high symmetry brillouin zone route for sampling bandstructure whereas in literature it is usually reported that direct band gap for MoS2 is found at K-point.
So are the naming of the points been changed in quantum atk?
I have attached the image for brillouin zone of mos2 as seen in quantum atk brillouin zone viewer.

Title: Re: Problem in brillouin zone viewer
Post by: Petr Khomyakov on February 19, 2020, 09:25

Please also attach the corresponding script, because it is likely that Unit cell type is just set incorrectly, as it should be Hexagonal for MoS2. You may also check it yourself and set to Hexagonal if it is not. 

Title: Re: Problem in brillouin zone viewer
Post by: hsuya on February 19, 2020, 11:13

Here is the attached file for the unit cell

Title: Re: Problem in brillouin zone viewer
Post by: Petr Khomyakov on February 19, 2020, 23:10

Your unit cell type is not hexagonal, this is why Brillouin zone is not recognized as that related to hexagonal lattice, meaning that no K or other special k-points would be visualized.

Title: Re: Problem in brillouin zone viewer
Post by: hsuya on February 20, 2020, 06:10

I just followed these steps to make this supercell:-
1. Selected MoS2 from builder
2. Then deleted one MoS2
3. Repeat MoS2 in 4x in B and 4x in A
4. Swap axes C<->A and Z<->X

Could you suggest what should I change here?

Title: Re: Problem in brillouin zone viewer
Post by: Anders Blom on March 10, 2020, 09:55

Do not swap the axes

Title: Re: Problem in brillouin zone viewer
Post by: hsuya on March 16, 2020, 16:24

okay