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, nju...@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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