Tunable Magnetism and Half Metallicity in Ti-Doped Heusler Alloy Co{sub 2}CrAl: First-Principles Calculations
- Jiangsu Normal University, Laboratory for Quantum Design of Functional Materials, School of Physics and Electronic Engineering (China)
- Southwest University, School of Physical Science and Technology (China)
Using the first-principles calculations within density functional theory (DFT), we investigated magnetism, electronic structures, and half-metallicity stability of Heusler compound Co{sub 2}Cr{sub 1−x}Ti{sub x}Al. Besides, the origin of the half-metallic energy gap of Co{sub 2}CrAl is also revealed. With Ti concentration increases, the magnetic moment of the Cr atom linearly increases, while that of Co and Cr atoms linearly decreases The total magnetic moment of Co{sub 2}Cr{sub 1−x} Ti{sub x}Al agrees with the Slater–Pauling rule very well. The Fermi level shifts from a low energy zone of the minority spin gap to a highenergy zone with increasing Ti concentration x, and it lies in the middle of the gap when x = 0.5. The corresponding doped compound Co{sub 2}Cr{sub 0.5}Ti{sub 0.5}Al therefore possesses the most stable half metallicity.
- OSTI ID:
- 22771165
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 6; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; 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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