Half-metallic ferromagnetism in zinc-blende CrBi and the stability of the half-metallicity of zinc-blende CrM (M = P, As, Sb, Bi)

First-principles calculations within density-functional theory are used to investigate zinc-blende-structuredCrBi. Our calculation predicts ZB -type CrBi to be a true half-metallic ferromagnet with a magnetic moment of 3 AB per formula. Its half-metallicity can be maintained over a relatively wide range of lattice constant (from -8 to 8%). The trends with varying lattice constant for the ZB-type half-metallic system CrM (M = P, As, Sb, Bi) are also studied.