>From my experience with CdTe the effective mass is affected by mBJ. I have not quantified m*, but the curvature looks optically very different.
Oleg On Fri, May 30, 2014 at 12:55 PM, Luis Ogando <lcoda...@gmail.com> wrote: > Dear Tran, > > Thank you for your comment. > I am interested in extracting kp parameters (effective masses, ...) from > the calculated band structure. Do you believe that the bands can be > significantly deformed in theses results or the main effect should be a > rigid displacement of the bands ? > All the best, > Luis > > > 2014-05-30 13:45 GMT-03:00 <t...@theochem.tuwien.ac.at>: >> >> Maybe hybrid functionals, but the problem is that at the moment >> SOC can not be used with hybrid functionals. >> >> >> On Fri, 30 May 2014, Luis Ogando wrote: >> >>> Dear Wien2k community, >>> I have successfully optimized GaN in the zinc blend phase using LSDA. >>> After that, I got the band structure using LSDA and mBJ (P-semiconductor >>> parameters : A=0.267, B=0.656 and e=1). >>> I noticed that mBJ significantly improves the band gap, but the SO >>> splitting goes down from 12meV (LSDA) to 3 meV (mBJ). The experimental >>> value >>> is about 16 meV. >>> Well, I would like to know if there is some way to keep both >>> quantities >>> well described. >>> All the best, >>> Luis >>> >>> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html