Impact of excess iron on the calculated electronic and magnetic properties of Co{sub 3–x}Fe{sub x}Si Heusler-compound
- Physics Department, The University of Jordan, Amman-11942 (Jordan)
Ab initio density functional calculations are performed on the Co{sub 3–x}Fe{sub x}Si alloys with variable iron composition (1≤x≤3). The evolution of the structural, electronic, and magnetic properties is investigated within different levels of approximations. These alloys crystallize in cubic Heusler structures, which evolve from the regular L2₁ structure for Co₂FeSi to the inverse X structure for x≥2. Using on-site Coulomb interactions of U{sub eff}(Co)=3.07 eV and U{sub eff}(Fe)=3.4 eV is found to describe consistently the experimental properties for x≤2. A good agreement between calculated and experimental magnetic moments is found for the cubic inverse Heusler phases without the addition of Hubbard-model. The spin polarization is found to range from 1 for Fe concentrations of x≤2, indicating the half-metallic character, to –0.29 at x=3.
- OSTI ID:
- 22305955
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
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