[Wien] SO coupling and mBJ

[tran at 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 <tran at 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
> 
> 
> 
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