Abstract :
The electronic structure and magnetic properties of the Ti2CoB Heusler compound with a high-ordered CuHg2Ti 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 Ti2CoB compound is half-metallic ferromagnetic with a magnetic moment of 2 μ B at the equilibrium lattice constant, a = 5.74 Å. The Ti2CoB 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.
