QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fzwake on February 20, 2017, 21:58

Title: How to figure out complex band structure at G-K?
Post by: fzwake on February 20, 2017, 21:58

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.

Title: Re: How to figure out complex band structure at G-K?
Post by: Jess Wellendorff on February 21, 2017, 08:10

As written on the documentation for the ComplexBandstructure analysis in ATK, http://docs.quantumwise.com/manuals/Types/ComplexBandstructure/ComplexBandstructure.html (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.

Title: Re: How to figure out complex band structure at G-K?
Post by: fzwake on February 23, 2017, 16:02

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

Title: Re: How to figure out complex band structure at G-K?
Post by: zmisha on February 23, 2017, 16:58

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.

Title: Re: How to figure out complex band structure at G-K?
Post by: zh on February 24, 2017, 04:45

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

Title: Re: How to figure out complex band structure at G-K?
Post by: zmisha on February 24, 2017, 22:04

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.