[Wien] confusion regarding band structure of Graphene

[shamik chakrabarti]

Dear Prof. Blaha,

                    I think the structure as used by me & as can be used by
downloading Graphene CIF file from material project database are same with
different representation. I have checked the XRD of both the structures in
VESTA & they are providing the same XRD pattern for both the structures. In
this regard lithiation voltage for both the cases should be same. However
the bandstructures need special k points which is available for hexagonal
lattice & not for this monoclinic lattice. However, if the voltage is
accurate I will not bother for the band structure.

with kind regards,

On Fri, 30 Dec 2022 at 19:08, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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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>>

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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