This is not the smallest unit cell of graphene but a 3 times larger
monoclinic cell.
Start with graphite, remove the atoms at the second z=0.75 layer and
eventually add some vacuum along z.
Am 29.12.2022 um 18:34 schrieb shamik chakrabarti:
The structure of monolayer Graphenbe as I have used is attached for your
reference.
On Thu, 29 Dec 2022 at 18:32, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
Dear Wien2k users,
I have simulated a structure of Graphene
monolayer with primitive cell. I am getting DOS & voltage
accurately. However, while plotting band structure I am facing a
problem. In hexagonal Graphene the band structure can be obtained
with Gamma-M-K-Gamma, where K is the dirac point. However, in my
primitive cell I am getting a Brillouin Zone of reciprocal lattice &
not able to detect the Dirac point.
The purpose of taking a primitive cell of monolayer Graphene lies on
the fact that I need control over all the C atoms.
Looking forward to hearing from you.
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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