OK :) Using HSE06 allows to do not have to do correction.
But you must be aware that you are in the error bar of the method. It is
why I was surprised by this calculation (between materials used as
negative electrodes).
The error bar in HSE is about 0.1, 0.2 and can reach 0.4 V in some
cases, as shown in this paper:
https://www.nature.com/articles/npjcompumats20162.
Best regards
Xavier
On 30/12/2022 17:44, shamik chakrabarti wrote:
Dear Prof. Xavier,
I have used HSE06 to simulate both C6 (graphene) &
LiC6 with monoclinic structure & obtained 0.12 V (with respect to Li
cathode) which matches perfectly with the experimental report.
Looking forward to your further advice Sir.
with regards,
On Fri, 30 Dec 2022 at 21:01, xavier rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> wrote:
One more point the negative electrode is usually graphite and not
graphene.
To estimate a voltage you need a positive electrode.
Estimating the voltage implies to properly treat not only the
negative but the positive electrode materials and with the same
functional.
Best regards
Xavier
On 30/12/2022 16:26, xavier rocquefelte wrote:
Dear Shamik
I certainly did not follow all the discussion but it seems to me
that your objective is reachable if you properly define your
parameters.
You mention that the band structure is finally not the essential
point and you want to have a proper estimation of the voltage.
Here are two well-known problems:
- Li batteries voltage estimation is usually wrong and
corrections must be applied (depending on the functional). I
recommend the publications of Ceder's group.
- The choice of the functional may be crucial and for carbon GGA
is sometimes not the best.
I will thus recommend first to choose your functional by
estimating properly the band structure of the hexagonal cell of
graphene and only after switch to the monoclinic cell to estimate
the voltage.
Best regards
Xavier
On 30/12/2022 15:51, 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
<shamik15041...@gmail.com> wrote:
Specially if I want LiC6 unit cell?...
On Fri, Dec 30, 2022, 18:47 shamik chakrabarti
<shamik15041...@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.bl...@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
> <shamik15041...@gmail.com
<mailto:shamik15041...@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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Univ Rennes - CNRS - UMR6226, France
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Univ Rennes - CNRS - UMR6226, France
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Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Univ Rennes - CNRS - UMR6226, France
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