[Wien] SO coupling and mBJ

[Luis Ogando]

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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