Half-metallic ferromagnetism in the zinc-blende MPo (M=V, Cr, and Mn)

Abstract The first-principle calculation within density-functional theory is used to investigate zinc-blende structured MPo (M=V, Cr, and Mn). Our calculation indicates that the ZB-type VPo, and CrPo are of true half-metallic ferromagnets (HFMs) whereas the ZB MnPo a nearly HFM. The half-metallicity of ZB VPo and CrPo can be maintained within a relatively wide range of lattice constants (by 13% and 12% for ZB VPo and CrPo, respectively).