[Wien] SO coupling and mBJ

[Luis Ogando]

   What about the LSDA results ?
   Thanks,
            Luis


2014-05-30 14:09 GMT-03:00 <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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>>
>>
>>
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