[Wien] confusion regarding band structure of Graphene

[shamik chakrabarti]

Specially if I want LiC6 unit cell?...

On Fri, Dec 30, 2022, 18:47 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>> WWW:   http://www.imc.tuwien.ac.at
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