Band Structure Simulations of the Structural, Electronic, Magnetic, and Half-Metallic Features of the TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1) Heusler Alloys.

First-principles density functional theory (DFT) calculations with the generalized gradient approximation (GGA) have been performed to investigate electronic band structures and magnetic and half-metallic characteristic of TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1). The optimized equilibrium lattice constants were found to be equal to 6.08 and 6.37 Å for TiCoAl and TiCoSn, respectively. These ternary Heusler compounds are found to be a complete half-metal with a total magnetic moment of 2 and 3 μ , respectively, which is in good compliance with the Slater-Pauling rule, M = Z − 18. The spin-polarized band structures and density of states (DOS) of the TiCoAlSn (0.25, 0.50, and 0.75) Heusler alloys confirm that they are half-metal due to the presence of the energy gap in the minority spin. Consequently, TiCoAlSn ( x = 0, 0.25, 0.50, 0.75, 1) alloys are predicted to be a promising candidate for the practical applications in spintronic devices. [ABSTRACT FROM AUTHOR]