What is the periodic box size? I noted for MoS2 the smaller space between layers, the smaller band gap or vice versa)
пятница, 4 ноября 2016 г. пользователь Willy Kohn написал: > 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 >> [email protected] >> 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 [email protected] > <javascript:_e(%7B%7D,'cvml','[email protected]');>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
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