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We use a density-functional-theory (DFT) approach with a modifiedBecke-Johnson exchange plus local density approximation (LDA) correlationpotential (mBJLDA) [semi-local, orbital-independent, producing accuratesemiconductor gaps. see F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401(2009)] to investigate the electronic structures of zincblende transition-metal(TM) pnictides and chalcogenides akin to semiconductors. Our results show thatthis potential does not yield visible changes in wide TM d-t_{2g} bands nearthe Fermi level, but makes the occupied minority-spin p-bands lower by0.25~0.35 eV and the empty (or nearly empty) minority-spin e_g bands across theFermi level higher by 0.33~0.73 eV. Consequently, mBJLDA, having noatom-dependent parameters, makes zincblende MnAs become a truly half-metallic(HM) ferromagnet with a HM gap (the key parameter) 0.318eV, being consistentwith experiment. For zincblende MnSb, CrAs, CrSb, CrSe, or CrTe, the HM gap isenhanced by 19~56% compared to LDA and generalized gradient approximationresults. The improved HM ferromagnetism can be understood in terms of themBJLDA-enhanced spin exchange splitting.

Improved half-metallic ferromagnetism of transition-metal pnictides and chalcogenides calculated with a modified Becke-Johnson exchange potential