[Wien] confusion regarding band structure of Graphene

[Peter Blaha]

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 
> <shamik15041981 at gmail.com <mailto:shamik15041981 at 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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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