[Pw_forum] Small U for Co in ZnO for LDA+U (update)

[Davide Ceresoli]

Nektarios Lathiotakis wrote:
> The gap of pure ZnO (no Co impurities) can not be fixed by pure lda+u
> because the Zn-d states are fully occupied. However, (I guess) the gap must
> be sensitive to a hubbard U for oxygen p-states and could be fixed by 
> fitting U_oxygen.
> However, I am not aware of anyone using Hubbard U for p states... and a 
> quick search
> in bibliography didnt find anything
I know only one reference: Phys. Rev. B 74, 035112 (2006).


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