“…The asymmetry of the DOS arises in the spin‐up and spin‐down states due to the splitting (2 × e u , 3 × t u ) of Ir and Mn‐ d orbitals and this splitting is responsible for the bandgap in the antibonding state. [ 23,37 ] All the alloys of Ir 2 MnX (X = B, Al, Ga, In) have similar semimetallic properties predicted from the band structure and PDOS calculations ( Figure 4 ).…”
The electronic structure and thermoelectric (TE) properties of Ir (iridium)‐based Heusler alloys (HAs), Ir2MnX (X = B, Al, Ga, In), are examined by density functional theory (DFT). To the best of the authors' knowledge, there are no findings on the TE properties of these Ir‐based Heusler compounds. All of the Ir2MnX (X = B, Al, Ga, In) alloys are stabilized to ferromagnetic ordering. The calculated equilibrium lattice constants vary from other results by 0.2%. This study is focused on the half‐metallic behavior of the alloys based on their electronic structure and finite magnetic moment, which defines their viability for spintronic applications and TE device fabrication. The computed spin magnetic moments follow the Slater–Pauling rule. Among the four investigated compounds, Ir2MnB is dynamically unstable. The transport property is explored using the semiclassical Boltzmann transport theory for structurally and dynamically stable alloys Ir2MnX (X = Al, Ga, In). At 800 K, the maximum power factor of the alloys is achieved at a hole concentration of −1.25 × 1011 W m−1 K−2 s−1, indicating that these are promising TE application alloys.
“…The asymmetry of the DOS arises in the spin‐up and spin‐down states due to the splitting (2 × e u , 3 × t u ) of Ir and Mn‐ d orbitals and this splitting is responsible for the bandgap in the antibonding state. [ 23,37 ] All the alloys of Ir 2 MnX (X = B, Al, Ga, In) have similar semimetallic properties predicted from the band structure and PDOS calculations ( Figure 4 ).…”
The electronic structure and thermoelectric (TE) properties of Ir (iridium)‐based Heusler alloys (HAs), Ir2MnX (X = B, Al, Ga, In), are examined by density functional theory (DFT). To the best of the authors' knowledge, there are no findings on the TE properties of these Ir‐based Heusler compounds. All of the Ir2MnX (X = B, Al, Ga, In) alloys are stabilized to ferromagnetic ordering. The calculated equilibrium lattice constants vary from other results by 0.2%. This study is focused on the half‐metallic behavior of the alloys based on their electronic structure and finite magnetic moment, which defines their viability for spintronic applications and TE device fabrication. The computed spin magnetic moments follow the Slater–Pauling rule. Among the four investigated compounds, Ir2MnB is dynamically unstable. The transport property is explored using the semiclassical Boltzmann transport theory for structurally and dynamically stable alloys Ir2MnX (X = Al, Ga, In). At 800 K, the maximum power factor of the alloys is achieved at a hole concentration of −1.25 × 1011 W m−1 K−2 s−1, indicating that these are promising TE application alloys.
Heusler alloys have been a significant topic of research due to their unique electronic structure, which exhibits half-metallicity, and a wide variety of properties such as magneto-calorics, thermoelectrics, and magnetic shape memory effects. As the maturity of these materials grows and commercial applications become more near-term, the mechanical properties of these materials become an important factor to both their processing as well as their final use. Very few studies have experimentally investigated mechanical properties, but those that exist are reviewed within the context of their magnetic performance and application space with specific focus on elastic properties, hardness and strength, and fracture toughness and ductility. A significant portion of research in Heusler alloys are theoretical in nature and many attempt to provide a basic view of elastic properties and distinguish between expectations of ductile or brittle behavior. While the ease of generating data through atomistic methods provides an opportunity for wide reaching comparison of various conceptual alloys, the lack of experimental validation may be leading to incorrect conclusions regarding their mechanical behavior. The observed disconnect between the few available experimental results and the numerous modeling results highlights the need for more experimental work in this area.
“…Extensive research on the half-metallic half-Heusler compounds has been inspired by this study. [17][18][19][20][21][22][23] Now, many half-metallic materials have been investigated both theoretically and experimentally, such as full Heusler compounds of Mn 2 IrAl, Ti 2 CoGa, Ni 2 MnIn, Ir 2 MnSi [24][25][26][27] half Heusler compounds of RuMnAs, NiCrAs, HfFeBi, quaternary alloys of YCoVZ (Z = Si, Ge), YCoTiZ (Z = Si, Ge), ZrRhHfZ (Z = Al, Ga, In) and doped Heusler alloy Ni 0.5 Co 1. 5 MnSb.…”
Section: Introductionmentioning
confidence: 99%
“…Extensive research on the half‐metallic half‐Heusler compounds has been inspired by this study. [ 17–23 ] Now, many half‐metallic materials have been investigated both theoretically and experimentally, such as full Heusler compounds of Mn 2 IrAl, Ti 2 CoGa, Ni 2 MnIn, Ir 2 MnSi [ 24–27 ] half Heusler compounds of RuMnAs, NiCrAs, HfFeBi, quaternary alloys of YCoVZ (Z = Si, Ge), YCoTiZ (Z = Si, Ge), ZrRhHfZ (Z = Al, Ga, In) and doped Heusler alloy Ni 0.5 Co 1.5 MnSb. [ 28–30 ] The structural, electrical, thermoelectric, half‐metallic, and elastic properties of a few Mn and Zr based half Heusler compounds, have been investigated both experimentally and theoretically such as NiMnM (M = Sb, As, and Si), IrMnAs, XYZ (X = Ir, Pt, Au; Y = Mn; Z = Sn, Sb), (Ti, Zr, Hf) CoSb, (Hf, Zr, Ti) NiSn, Cu x Ni 1‐x MnSb.…”
This study investigates the structural, mechanical, electronic, magnetic, and thermoelectric properties of ZrMnX (X = As, Sb, Te) half Heusler alloys using spin‐polarized density functional theory (SPDFT) with WIEN2K code using full potential linearized augmented plane wave(FP‐ LAPW) technique. Results indicate the ferromagnetic phase’s stability over the non‐magnetic phase in all three alloys. Band structures and density of states highlight the half‐metallic nature of ZrMnX. These alloys exhibit mechanical stability, ductility, and directional properties. Magnetic moments align with the Slater–Pauling rule. Thermoelectric properties, including Seebeck coefficient, electrical and thermal conductivity, and thermoelectric figure of merit, are evaluated using semi‐classical Boltzmann theory. The Seebeck coefficient values for ZrMnX (X = As, Sb, Te) are 144.7, 123.3, and −182.6 µV K−1, respectively at 1200 K with corresponding highest figure of merit 1.0, 0.7, and 1.78. These findings suggest the suitability of these alloys for spintronic devices and high‐temperature thermoelectric applications due to their observed spin‐polarized character and high figure of merit.
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