Re: [Pw_forum] Si pseudopotential for Silicene

[Andrey Chibisov]

Hello Maxim,

Abinit is very slow. QE is more usefull.

The authors used pbesol approximation.

 

04.11.2016, 19:32, "Максим Арсентьев" <ars21031...@gmail.com>:

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
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
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@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

 

 

-- 
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

 

_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum