[Wien] Large band gap in Graphite with HSE06

[shamik chakrabarti]

I think I do not need Graphite at all. The formation energy of C5N should
be simulated by the following equation:
C6 + (1/2) N2 = C5N1 + (1/6) C6 where C6 is graphene monolayer.
Please correct me if I am wrong.

with regards,

On Wed, 7 Jun 2023 at 22:48, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                      I have simulated Graphite using GGA & further adding
> HSE06 to it. With GGA we get 0 eV band gap while with HSE06 we are getting
> > 5 eV. Whether it is wrong or we should not use HSE06 at all?
> We have simulated C5N1 with HSE06 for lithiation & it is giving reasonable
> value. Hence, for formation energy calculation we may need to use GGA while
> for lithiation voltage we should go for HSE06?
>
> Any response is eagerly awaited.
>
> with regards,
>
> with regards,
>
> --
> 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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