Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)

摘要

The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the alpha phase is more stable than beta and gamma phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, - 0.26074, and 0.99353 mu B, respectively, which is in agreement with the Slater-Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed.