[Pw_forum] Si pseudopotential for Silicene

[Максим Арсентьев]

Are you sure what you properly set coordinates? celldm(3)=c/a =
0.678182368, so you have small c.
Could you check yoursef by opening output files in VESTA, xcrysden?

2016-11-04 15:09 GMT+03:00 Andrey Chibisov <andreichibisov at yandex.ru>:

> Dear Willy,
> Silicene have direct band gap in K-point (Appl. Phys. Lett. 106, 183107
> (2015), Phys. Rev. Lett. 107, 076802 (2011)).
> I want to get correct electronic structure to make sure that other
> properties are trusty.
>
>
> 04.11.2016, 19:55, "Willy Kohn" <willykohn at gmail.com>:
> > 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 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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