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
