[Wien] something about mbj

[tran at theochem.tuwien.ac.at]

Hi,

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:

http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205102
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134

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!
> 
> 
>