[Wien] something about mbj

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Wed Mar 12 16:14:58 CET 2014


In the vast majority of cases, the mBJ potential increases the band gap
with respect to LDA/PBE, and FeO is a case which is metallic with LDA/PBE
but insulator with mBJ. Concerning the band structure in general, it
depends on the case. In many papers you can find comparisons
between LDA/PBE and mBJ band structures. For instance here:


F. Tran

On Wed, 12 Mar 2014, njudyp at sina.com wrote:

> Dear all
> I have use the mbj to make the better band gap. The results are consistent with experiment.  And my question is that how mbj reform the band structure. whether
> it change the hybridization between the band or not? Can mbj change a metal into insulator? 
> thank you very much! 
> best wishes!

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