Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

摘要

We report systematic first-principles calculations for ordered zinc-blendecompounds of the transition metal elements V, Cr, Mn with the sp elements N, P,As, Sb, S, Se, Te, motivated by recent fabrication of zinc-blende CrAs, CrSb,and MnAs. They show ferromagnetic half-metallic behavior for a wide range oflattice constants. We discuss the origin and trends of half-metallicity,present the calculated equilibrium lattice constants, and examine thehalf-metallic behavior of their transition element terminated (001) surfaces.