[Wien] mBJ + SOC :: spin-orbit splitting reduction

[Luis Ogando]

Dear Martin Gmitra,

   Some time ago, we had some comments about this issue in the mailing
list. Please, take a look at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html
  . Nevertheless, your specific questions should be answered by more
experienced users/developers.
   All the best,
                   Luis


2015-02-05 18:46 GMT-02:00 Martin Gmitra <martin.gmitra at gmail.com>:

> Dear Wien2k developers,
>
> We are observing underestimating trend of spin-orbit coupling
> splittings of Gamma_{15} bands in zinc-blende semiconductors.
>
> For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and
> Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34
> eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c}
> which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ
> gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from
> GW+SOC calculations [PRL 96, 086405].
>
> In PRB 82, 205212 you present two implementations of mBJ, within
> Wien2k and VASP. Could you please provide information whether both the
> implementations provide the same spin-orbit splittings of Gamma_{15}
> states?
>
> In case they are the same, which part of the Becke-Johnson approach
> can be responsible for such a reduction?
>
> Best regards,
> Martin Gmitra
> Uni Regensburg
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