[Wien] Basic question about mbj potential

[tran at theochem.tuwien.ac.at]

Hi,

It has been shown that MBJ yields (very often) band gaps which are in
better agreement with experiment than LDA/PBE for many types of
semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there
are also a few cases where MBJ does not improve over LDA/PBE.
There is no reason to think that MBJ would not work for systems with
mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap
contains a non-negligible charge-transfer character) is a system for which
MBJ works well. If you look at the papers citing our PRL [Phys. Rev.
Lett. 102, 226401 (2009)], maybe you will find something useful.

F. Tran

On Fri, 25 Oct 2013, shamik chakrabarti wrote:

> Dear wien2k users,
> 
>      I have a basic question regarding mbj potential. As GGA+U is an useful scheme for mott-hubbard type
> insulator, similarly, whether acquiring mbj potential is an good approach for any types of insulator?.
> 
> specifically, whether it is useful for both mott-hubbard and charge-transfer type insulator?....also if an
> insulator/semiconductor posses both mott-hubbard and charge transfer type band gaps...whether still mbj is an
> useful option?
> 
> Please, pardon me, as I have not gone through the basics of mbj yet through any lit. survey.
> 
> .  
> with regards,
> 
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
> 
>