QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on March 30, 2018, 19:05

Title: Brillouin zone route in bandstructure calculation
Post by: abhishek77492652 on March 30, 2018, 19:05

Hello sir ,
I am calculating the bandstructure of hydrogenated graphene , but the brillouin zone route not remains same as the graphene. What i have to do to get same brillouin zone route? 
In case of hydrogenated graphene the brillouin zone route becomes (G, Z) instead of (G, M, K, G).

Title: Re: Brillouin zone route in bandstructure calculation
Post by: Petr Khomyakov on March 31, 2018, 08:27

It depends on whether your hydrogenated graphene structure is hexagonal or not, i.e., it depends on how you did hydrogenation. In the Builder, you can choose the lattice type in the Bulk Tools -> Lattice Parameters.  For some reason, the lattice type for your structure was set to Unit Cell, i.e., no symmetry is assumed. It might also be because you are using a supercell, not a primitive cell of graphene, for hydrogeneted graphene.