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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html