Electronic properties of the half-metallic ferromagnetic NiUSn

The electronic structure of NiUSn was obtained using a spin-polarized scalar relativistic linear muffin-tin orbital (LMTO) method. The self-consistent calculations were performed at the observed experimental lattice constant for the cubic MgAgAs crystal structure. Because of the open nature of this crystal structure the LMTO combined correction terms as well as additional empty spheres were used. Like transition-metal analogs (NiMnSb, for example) NiUSn is found to be a half-metallic magnet, with a semiconducting gap in the minority-spin bands and metallic behavior for the majority-spin bands. The calculated magnetic moment (1.99μB) was found to be about (2/3 of the experimental high-temperature value (3.08μB).