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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