Solution LAB3 graphene: Difference between revisions
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* Graphene is a quasi-metal, pay attention to the smearing | * Graphene is a quasi-metal, pay attention to the smearing | ||
* K point sampling on the plane. If multiple of 3 you can include the high symmetry point K in your sampling | * K point sampling on the plane. If multiple of 3 you can include the high symmetry point K in your sampling | ||
* You may want visualise your input using xcrysden and measure the CC distance | |||
Revision as of 10:35, 1 April 2021
- Back to the previous page: Electronic properties of 2D and 1D systems#Exercises
Step 1
- Graphene has an honeycomb lattice and we can define the unit cell by considering an hexagonal lattice and two atoms per cell. The CC distance is 0.142nm. An input file can be set using an hexagonal bravais lattice as:
&system
ibrav= 4, celldm(1) =4.6542890, celldm(3)=something appropriate, nat= 2, ntyp= 1, [...]
/
ATOMIC_POSITIONS {crystal}
C 0.0000000 0.0000000 0.000000
C 0.3333333 0.6666666 0.000000
- Graphene is a quasi-metal, pay attention to the smearing
- K point sampling on the plane. If multiple of 3 you can include the high symmetry point K in your sampling
- You may want visualise your input using xcrysden and measure the CC distance