Design of new ferromagnetic materials with high spin moments by first-principles calculation

We have searched for a new highly spin-polarized ferromagnet which has a higher spin moment than that of known half-metallic transition metal pnictides with the zinc-blende structure by first-principles calculations. To generate the high spin moment we focus on Gd compounds. Our calculation shows that a (GdN)(1)/(CrAs)(1) structure is a ferromagnetic material. The total magnetic moment of this ferromagnet is over 9.9 mu(B) per chemical formula.