Merits and limits of the modified Becke-Johnson exchange potential

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., YBa${}_{2}$Cu${}_{3}$O${}_{6}$). 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.