No subject

have not quantified m*, but the curvature looks optically very
different.

Oleg


On Fri, May 30, 2014 at 12:55 PM, Luis Ogando <lcodacal at gmail.com> 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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