Merits and limits of the modified Becke-Johnson exchange potential

David Koller, Fabien Tran, and Peter Blaha 

Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria

(Received 15 March 2011; published 31 May 2011)

Abstract:

The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] (TB-mBJ) is tested on various types of solids which are difficult to describe theoretically: nonmagnetic semiconducting transition-metal oxides and sulfides, metals (Fe, Co, Ni, and Cu), and (anti)ferromagnetic insulators (e.g., YBa2Cu3O6). The results for the band gap and other quantities such as the magnetic moment or electric field gradient are analyzed in detail, in particular to have a better understanding of the mechanism which leads to improved (or sometimes worse) results with the TB-mBJ potential compared to the standard local density and generalized gradient approximations.

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