Study of Electronic Structure, Magnetism, and Half-Metallicity of New Heusler Compounds CsTmO{sub 2} (Tm = Fe, Co, Ni, and Cu)
The density functional calculations were performed using the full-potential linearized augmented plane wave (FPLAPW) method for new Heusler alloys CsTmO{sub 2} (Tm = Fe, Co, Ni, and Cu). All compounds were stable in FM AlCu{sub 2}Mn-type structure. Results revealed that these alloys can be experimentally synthesized according to the calculated cohesive and formation energies. CsTmO{sub 2} (Tm = Fe, Co, Ni, and Cu) alloys in AlCu{sub 2}Mn-type and CuHg{sub 2}Ti-type structures were half-metallic ferromagnets. The origin of half-metallicity in CsNiO{sub 2} alloy was also discussed. The total magnetic moment of CsTmO{sub 2} (Tm = Fe, Co, Ni, and Cu) alloys in both structures were 3 μ{sub B} per formula unit and obeyed the Slater-Pauling rule (M{sub tot} = 22 − Z{sub tot}). The relationship between the magnetism and half-metallicity of all compounds and the lattice constants was also studied. The half-metallic character in combined alloys CsTmO{sub 2} (Tm = Fe, Co, Ni, and Cu) improved in comparison with Heusler alloys including transition metals which indicated that they may be good candidates for practical applications in spintronics.
- OSTI ID:
- 22773657
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 11; 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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