Abstract
The electronic structure and magnetic properties of the Ti 2CoB Heusler compound with a high-ordered CuHg 2Ti structure were investigated using the self-consistent full potential linearized augmented plane wave (FPLAPW) method within the density functional theory (DFT). Spin-polarized calculations show that the Ti 2CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ B at the equilibrium lattice constant, a = 5.74 Å. The Ti 2CoB Heusler compound is ferromagnetic below the equilibrium lattice constant and ferrimagnetic above the equilibrium lattice constant. A large peak in majority-spin DOS and an energy gap in minority-spin DOS are observed at the Fermi level, yielding a spin polarization of 100%. A spin polarization higher than 90% is achieved for a wide range of lattice constants between 5.6 and 6.0 Å.
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