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" <willyk...@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 >>> _______________________________________________ >>> 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 > , > > _______________________________________________ > 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
