[Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

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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