First-principles predictions on structural, electronic, magnetic and elastic properties of Mn2IrAl Heusler alloy

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

“…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.…”

“…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.…”

Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an ab initio insight

“…NiMnSb half-Heusler is the rst half-metal ferromagnetic material discovered. 11 There have since been many experimental and theoretical studies carried out on Heusler materials, full-Heusler alloys such Mn 2 IrAl, X 2 VSi (X = Ti, Co), M2IrSi (M = Ti, Cr, and Mn), Fe 2−x Co x TiGe, and M 2 IrSi (M = Ti, Cr, and Mn), Fe 2−x Co x TiGe (x = 0, 0.5, 1, 1.5, 2), Ir 2 MnSi, Fe 2 MnP, [12][13][14][15][16][17] and half-Heusler alloys such as CrFeZ (Z = Si, Sn and Ge), MnZrX (X = In, C, Si, Ge) [18][19][20] and quaternary Heusler's alloys such as CoRuFeSi and NiCoMnSb. 21,22 Our choice of CoHfSi and CoHfGe half-Heusler alloys is motivated by their unique properties like electronic and thermoelectric properties.…”

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

“…It uses the full potential linearized augmented plane wave (FP‐LAPW) to investigate the structural, elastic, magnetic and electronic properties of Na 1‐x Nd x ScGe ( x = 0, 0.25, 0.75, and 1) compounds using GGA, mBJ ‐GGA and GGA+U approximations. [ 33 ] Section 2 is dedicated to computational procedure, while, Section 3 elaborates the results and discussion for structural, elastic, magnetic and electronic properties. The Section 4 outlines the conclusions.…”