[Wien] about the MBJ potential

[Peter Blaha]

> The new MBJ potential can improve the band gap calculation of semiconductor and insulator according.
> Does it improve other electronic properties' calculation, such as DOS, ED or ELNES?

Of course, when the gap is improved, also DOS or ELNES are improved.

> Is it necessary to use MBJ potential in property calculation of magnetic metals?

It is "possible", but it is not good. All methods which use "more exact exchange"
(like LDA+U, hybrid-DFT or mBJ) fail badly for magnetic metals, because the "better exchange"
should be canceled by more correlation, but correlation is NOT improved by mBJ.

(see eg. PRB 83 (2011), 195134


> For AFII type NiO what is the difference between calculation steps by LDA+U and MBJ potential methods?

Follow the UG.

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------