[Pw_forum] Si pseudopotential for Silicene

[Willy Kohn]

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
>     <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
>     <https://www.researchgate.net/profile/A_Chibisov>
>     http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en
>     <http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en>
>     _______________________________________________
>     Pw_forum mailing list
>     Pw_forum at pwscf.org <javascript:;>
>     http://pwscf.org/mailman/listinfo/pw_forum
>     <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
> -- 
> Best wishes,
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161104/47c736b8/attachment.html>