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
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