Author Topic: Brillouin Zone route of Heterostructures  (Read 64 times)

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Offline ankitmaahich

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Brillouin Zone route of Heterostructures
« on: December 3, 2019, 15:08 »
Hello ,
I am not able to define the brillouin zone for the calculating the band structure of the heterostructure  of MoS2 and CdZnTe. Should we define the heterostructure as per  the lattice type (BCC, FCC, hexagonal, etc) or is there other method in atk to define the brillouin zone as given in atk tutorials for calculating the bandstructure? 

Offline Petr Khomyakov

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Re: Brillouin Zone route of Heterostructures
« Reply #1 on: December 4, 2019, 16:08 »
You have to identify the Bravais lattice type corresponding to your unit cell, and then set it in Lattice parameters in the Builder instead of Unit Cell type. 

Offline ankitmaahich

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Re: Brillouin Zone route of Heterostructures
« Reply #2 on: December 6, 2019, 17:22 »
Thank you sir for your reply!
But my exact problem is as, at first I made Cd(0.9)Zn(0.1)Te with total 20 number of atoms by repeating CdTe in "A=5, B=2, C=1" and substituting one Cd atom into Zn.
So, when I'm seeing the unit cell with Brillouin Zone Veiwer feature available in VNL. It isn't matching to any of the predefined Bravais Lattice and some of the extreme points aren't even on the edges of shape.
So, my exact question is, how should i define Brillouin Zone for my CdZnTe for bandstructure analysis.
And, this is the same problem that I'm getting for my heterostructure as well.
Thanks in advance, Sir.