Merits and limits of the modified Becke-Johnson exchange potential
Dávid KollerInstitute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, AustriaFabien TranInstitute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, AustriaPeter BlahaInstitute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
2011en
ABI
Аннотация
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.
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