[Wien] something about mbj

Dear allI 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

Re: [Wien] something about mbj

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