Author Topic: Brillouin zone route in bandstructure calculation  (Read 3468 times)

0 Members and 1 Guest are viewing this topic.

Offline abhishek77492652

  • QuantumATK Guru
  • ****
  • Posts: 111
  • Country: in
  • Reputation: 0
    • View Profile
Brillouin zone route in bandstructure calculation
« 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).

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
Re: Brillouin zone route in bandstructure calculation
« Reply #1 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.