期刊
PHYSICAL REVIEW B
卷 83, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.195134
关键词
-
资金
- (ViCoM) of the Austrian Science Fund [SFB-F41]
- [P20271-N17]
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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