[Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

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