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

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.

First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy

“…The HAs are remarkable due to their active role in the spin‐injection devices, 13‐17 spintronic devices and high thermoelectric performance, 18‐20 tunnelling magneto‐resistance, 21‐24 spin filters, 16 giant magneto resistance, 25,26 magnetic sensors, 27 non‐volatile magnetic random access memories, 28,29 electro‐mechanical applications 30 . The extensive theoretical 31‐35 and experimental 36‐40 studies of the HAs have been reported in the literature in context to the thermoelectric applications due to their high power factor and low thermal conductivities.…”

Theoretical Study of the Electronic, Magnetic, Mechanical and Thermodynamic Properties of the Spin Gapless Semiconductor CoFeMnSi

“…During material preparation, the distortion of the crystal structure often happens, and this situation is especially prevalent in thin-film growth. The electronic and magnetic properties are strongly related with the structures of materials and they could experience large changes under structural distortions [12,25]. Herein, we further evaluate the effects of uniform and tetragonal strains for CoFeMnSi.…”

“…Consequently, various Heusler compounds can be simply designed by substituting with an element from the same group in the periodic table. For a full-Heusler alloy, when the highly ordered cubic structure is considered under normal conditions, there are two typical structural configurations [12,25]: the first one is the Cu 2 MnAl-type, also known as the L2 1 structure; the second one is the Hg 2 CuTi-type, also known as the XA structure.…”

Theoretical Study of the Electronic and Magnetic Properties and Phase Stability of the Full Heusler Compound Pd2CoAl

“…The family of Heusler alloys has attracted much scientific attention and research interest during recent years, and their various and special functionalities have been extensively studied and explored in many different areas. The ferromagnetism was firstly observed in Heusler compounds with no ferromagnetic elements and, afterwards, many more new properties have been found, such as half metallicity [1][2][3][4][5][6][7][8][9][10], spin gapless semiconductivity [11][12][13][14][15][16][17], thermoelectricity [18][19][20][21][22][23], superconductivity [24][25][26], and topological insulativity [27,28]. Also, these properties can be easily tuned by simple element substitution within the periodic table.…”