[Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

What is the periodic box size? I noted for MoS2 the smaller space between
layers, the smaller band gap or vice versa)

пятница, 4 ноября 2016 г. пользователь Willy Kohn написал:

> Si has a indirect band gap, so, you might want to check the smallest gap
> in your calculation instead of at K point, I guess.
>
> On 2016/11/4 17:28, Максим Арсентьев wrote:
>
> Hi my old friend,
>
> You are now on QE forum, as I know GW in abinit allows get correct band
> gap. Which approximation do the authors use?
>
> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:
>
>> Dear Colleagues,
>> I can not get the correct band gap for silicene.
>> I used the pseudopotential and all the parameters as in the work Appl.
>> Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).
>> Please help me with pseudopotential.
>> With ''Si.rel-pbesol-n-rrkjus-psl.0.1.UPF'' pseudopotential I got the
>> band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett.
>> 106, 183107 it was 1.5 meV.
>>
>> --
>> Best regards,
>> Andrey Chibisov. Ph.D.
>> Numerical method of mathematical physics Laboratory,
>> Computational Center, Russian Academy of Sciences.
>> Khabarovsk, Russia
>> Web page: https://www.researchgate.net/profile/A_Chibisov
>> http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
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>
>
>
> --
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
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>
>

-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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