I am trying to calculate the bandstrucrure of pristine 4x4 graphene using first principle calculation. i have selected the reciprocal lattice points shown below and i am getting the bandstructure shown in another figure. As per the literature this is not correct and band should meet at K point .
Can anyone suggest whether the reciprocal points taken is correct or not?
Please suggest the reciprocal lattice points should be taken for band structure calculation of graphene.
The crystal system of graphene is hexagonal. Your k-point usage is incorrect. The correct k-points should be: Γ (0 0 0), M (0.5 0 0), and K (1/3 1/3 0).
Robin Singla ,
You can use K-Path : M-Γ-K-M or Γ-M-K-Γ or K-M-Γ-K or M-G-K with co-ordinates M(0.50,0.00,0.00) , Γ(0.00,0.00,0.00), K(0.33,0.33,0.00).
The Brillouin zone in your snapshot is wrong for graphene. See Brillouin zone for hexagonal symmetry. Hope this will solve your problem.
Hi Xiaoliang Yuan thanks for the response. I have calculated as per your suggestion and results are attached here. Also the parameters used for SCF and bandstructure are attached.
Lalit Kumari I got the similar results when tried with the Brillouin zone as suggested by you.
Dear Robin Singla,
Which software do you use for DFT calculations?
Regards!
- Badges
- Science topic
- Similar topics
- Social Science
- Media
- Journalism