QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ankitmaahich on December 3, 2019, 15:08
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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?
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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.
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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.
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Of course if you repeat a cubic cell 5,2,1 times in each respective direction, it is no longer cubic. Instead you can do 3x3x3 or something similar NxNxN, then the cell shape will be retained.