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QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on March 20, 2018, 19:27

Title: Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
Post by: abhishek77492652 on March 20, 2018, 19:27

Hello sir
I am making the interface of Co2FeAl (001) and monolayer MoS2. When we are calculating the bandstructure of this interface we are not getting the M and K point in Brillouin Zone Route. What is the problem?
If we are calculating the bandstructure of MoS2 monolayer then the Brillouin Zone contain M and K point.
I have also preferred some paper in which they are showing the M and K point in the interface of Co /monolayer MoS2 and in the interface of  Ni/monolayer MoS2.
https://doi.org/10.1088/2053-1583/aa5a99     and   https://doi.org/10.1103/PhysRevB.95.075402

Title: Re: Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
Post by: Petr Khomyakov on March 21, 2018, 10:47

I guess you are using a supercell built with NxN MoS2 primitive cells to match the two structures.  If so, you have to figure out where the K-point is folded to in the BZ of this supercell. The easiest way of doing it is to calculate the band structure of the pristine MoS2 layer modeled for the NxN MoS2 supercell, i.e., without the Co2FeAl (001) surface.

Title: Re: Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
Post by: abhishek77492652 on March 21, 2018, 16:24

I had made the interface of MoS2 monolayer/ Co2FeAl by taking the unit cell  of each of them.

Title: Re: Brillouin Zone Point in interfacing of Co2FeAl and monolayer MoS2
Post by: Petr Khomyakov on March 28, 2018, 11:24

Good. But now delete the Co2FeAl structure, and do band structure calculations for MoS2, keeping the same lateral supercell, to see how the band structure of MoS2 folds by comparing it to the band structure of MoS2 calculated for a primitive cell.