What about the LSDA results ? Thanks, Luis
2014-05-30 14:09 GMT-03:00 <t...@theochem.tuwien.ac.at>: > Usually the effect does not consist of a rigid shift and in fact, mBJ > does not seem that good for effective masses as shwon in these articles: > > http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205212 > http://iopscience.iop.org/0953-8984/24/20/205503/ > http://scitation.aip.org/content/aip/journal/jap/114/18/10.1063/1.4829674 > > > > On Fri, 30 May 2014, Luis Ogando 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 > >
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