Abstract
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.
Highlights
During the last decade, half-metallic materials (HMMs) have attracted tremendous attention and become of great interest because they can provide novel functionalities for spintronic [1] and magneto-electronic materials [2,3]
A closer look at the band structure, especially for the band gap in the minority spin channel, we found that as the Ti2 NiIn is compressed with increased pressure, the valence band maximum (VBM) in the minority spin is continuously shifted downwards while the conduction band minimum (CBM) is almost unchanged, leading to the increase of the band gap in the minority spin, as shown in Figure 4, which is confirmed by the total density of state in the figure
The total magnetic moment keeps the same value of 3 μB, meaning that the magnetic behavior of Ti2 NiIn compound shows some resistance to tetragonal distortion
Summary
Half-metallic materials (HMMs) have attracted tremendous attention and become of great interest because they can provide novel functionalities for spintronic [1] and magneto-electronic materials [2,3]. The electronic structure of HMMs shows metallic behavior with no band gap for one channel and semiconducting behavior with band gap in the other channel, leading to a possible 100% spin polarization of electrons near the Fermi energy level [4,5] Among these materials, the Heusler alloy family stands out because of its high Curie temperature and tunable physical properties [6,7,8]. We focus on Ti2 NiIn compound and carry out a systematic study on its strain condition in terms of the pressure and temperature dependence of its structural, electronic, magnetic and mechanical properties based on first-principles calculation and the quasi-harmonic Debye model. We discuss the tetragonal distortion and its impact on the half-metallic, electronic and magnetic properties of Ti2 NiIn
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