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>
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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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