How to figure out complex band structure at G-K?

[fzwake]

I tried to follow the tutorial http://quantumwise.com/documents/tutorials/latest/ComplexBandstructure/ComplexBandstructure.pdf to calculate the complex band structure of MoS2.  However, I found the figure shown in ATK is at the region of G-Z. Could someone please tell me how to change the region to G-K?

Thanks.

[Jess Wellendorff]

As written on the documentation for the ComplexBandstructure analysis in ATK, http://docs.quantumwise.com/manuals/Types/ComplexBandstructure/ComplexBandstructure.html, the complex bandstructure is computed along the reciprocal C vector, which is perpendicular to the A and B unit cell vectors. You therefore need to cleave the MoS2 unit cell such that the reciprocal point K (1/3, 1/3, 0) is perpendicular to the AB-plane.

[fzwake]

Could you tell me more about the details? Should I rotate the unit cell?  Or rotate the Miller indices?

[zmisha]

I have the same question for complex band structure.
In the example of complex band structure calculation of Si. You choose the surface with (1,0,0) so that the reciprocal lattice vector kc is along X direction.
Here, you said that we need to cleave the MoS2 unit cell such that the reciprocal point K (1/3, 2/3, 0) is perpendicular to the AB-plane.
In this case, how should we cleave the MoS2? I tried to use miller indices (1,2,3) (1,2,0) to get the surface.
But it does not work.
Could you please give more detail?
Thanks.

[zh]

choose the Miller indices (1,0,-1) to cleave the surface.

[zmisha]

We have solved the problem.
For the MoS2 structure in ATK, to get the complex bandstucture along G-K, we should choose the Miller indices (1,1,0) to cleave the surface.