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Structural, Electronic, Magnetic, Mechanic and Thermodynamic Properties of the Inverse Heusler Alloy Ti2NiIn Under Pressure

Structural, electronic, magnetic and mechanic properties of the inverse Heusler alloy Ti2NiIn under different pressure are systematically studied with density functional theory (DFT). The equilibrium lattice constant and electronic band structure at null pressure are obtained to be consistent with previous work. Under currently applied static pressure from 0 GPa to 50 GPa, it is found that the half-metallicity of the material is maintained and the total magnetic moment (Mt) is kept at 3 µB, which obeys the Slater–Pauling rule, Mt = Zt − 18, where Zt is the total number of valence electrons. Besides, the effect of the tetragonal distortion was studied and it is found that the magnetic property of Ti2NiIn is almost unchanged. Several mechanical parameters are calculated including three elastic constants, bulk modulus B, Young’s modulus E, and shear modulus S and the mechanical stability is examined accordingly. Furthermore, the thermodynamic properties, such as the heat capacity CV, the thermal expansion coefficient α, the Grüneisen constant γ and the Debye temperature ΘD, are computed by using the quasi-harmonic Debye model within the same pressure range at a series of temperature from 0 to 1500 K. This theoretical study provides detailed information about the inverse Heusler compound Ti2NiIn from different aspects and can further lead some insight on the application of this material.