[Wien] confusion regarding band structure of Graphene

[shamik chakrabarti]

Dear Prof. Blaha,
 .   .   .  .  .  .  Thank you for your reply Sir. I have a very dumb
question. Whether the voltage simulated by this attached structure will
provide the same as will be provided by the single unit cell?

With kind regards,

On Fri, Dec 30, 2022, 18:03 Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> 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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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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