First-Principles Study of Structural, Electronic, Magnetic and Half-Metallic Properties of the Heusler Alloys Ti2ZAl (Z = Co, Fe, Mn)

Abstract

Using the first-principles calculations based on density functional theory within the generalized gradient approximation (GGA), we investigate the structural, electronic and magnetic properties of the Ti 2 ZAl (Z = Co, Fe, Mn) alloys with the CuHg 2 Ti-type structure. The optimized equilibrium lattice constants were found to be 6.08Å for Ti 2 CoAl, 6.07Å for Ti 2 FeAl and 6.16Å for Ti 2 MnAl. The Ti 2 ZAl (Z = Co, Fe, Mn) alloys are found to be half-metallic ferromagnets. The total magnetic moment of Ti 2 ZAl (Z = Co, Fe, Mn) is 2, 1 and 0 μ B , respectively, which is in agreement with the Slater-Pauling rule M tot = Z tot − 18. The Ti 2 ZAl (Z = Co, Fe, Mn) have a band gap of 0.64745, 0.57795 and 0.39327 eV, respectively.

Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti2CoAl/MgO(100) Herterojuction: The Role of Interfaces

“…TMR experiments of the classic Heusler compound MTJs highlighted significant magnetoresistive effects of these junctions and their potential applications [21,22,28]. However, inverse Ti-based Heusler alloys, such as Ti 2 VAl [29], Ti 2 FeIn [30], and Ti 2 MnGa [31], have been previously predicted with "ideal" half-metallicity in the bulk phase from first-principle calculations. The relatively high experimental TMR values of approximately 262% at a low temperature and 159% at room temperature have been reported for the Fe-based inverse Heusler Fe 2 CoSi/MgO/Co 3 Fe [32].…”