Magnetism and half-metallicity in bulk Ti2CoSn Heusler alloy

Electronic structure calculations based on density functional (OFF) theory within the generalized gradient approximation (GGA) for the Ti2CoSn Heusler compound have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. The Ti2CoSn Heusler alloy was predicted to be a complete half-metal. The total magnetic moment of Ti2CoSn was obtained 3(mu B) per formula unit for the equilibrium lattice parameter which is in agreement with Slater-Pauling rule M-tot = Z(tot)-18. The minority spin and spin-flip gaps were calculated equal to 0.87 eV and 0.47 eV, respectively. The spin-orbit interaction has a negligible contribution to the half-metallic and magnetic properties of Ti2CoSb alloy. In addition, the band structure and density of states (DOSs) were studied and the origin of minority band gap was also discussed. The Ti2CoSn Heusler alloy maintains the half-metallic characteristic for lattice constants between 5.68 and 7.02 angstrom leading to be an interesting material in the field of spintronics. (C) 2013 Elsevier B.V. All rights reserved.