Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)
- Centre Universitaire de Tissemsilt, Département de SM, Institue des Sciences et des Technologies (Algeria)
- LEPM, USTO, Département de Physique Energétique (Algeria)
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 α phase is more stable than β and γ 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 μ 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.
- OSTI ID:
- 22773794
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 9; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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