[Wien] confusion regarding band structure of Graphene

[shamik chakrabarti]

Dear Prof. Gavin.
                           Thank you for your response Sir. I will try to
plot the band structure by following the links provided by you.

Thanks once again & Happy New Year!

with kind regards,

On Sat, 31 Dec 2022 at 08:36, Gavin Abo <gabo13279 at gmail.com> wrote:

> Your problem, where you have P1 structure but need bands represented back
> in a hexagonal system structure, sounds like something that maybe the
> fold2Bloch tool could help with.  Though, I don't know if it would be
> useful or not in your case.  Should that be something that you explorer
> further, the past posts at the following two links might be of interest:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21356.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18482.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 12/30/2022 7:51 AM, shamik chakrabarti wrote:
>
> 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
>>>> >
>>>> > _______________________________________________
>>>> > Wien mailing list
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>>>> > SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>> --
>>>>
>>>> --------------------------------------------------------------------------
>>>> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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