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] <javascript:;> > 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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