Key role of central antimony in magnetization of Ni0.5Co1.5MnSb quaternary Heusler alloy revealed by comparison between theory and experiment

Şarlı, Numan; Ak, Fermin; Özdemir, Evren G.; Saatçi, Buket; Merdan, Ziya

doi:10.1016/j.physb.2019.02.031

Cited by 27 publications

(4 citation statements)

References 47 publications

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“…5 MnSb. [28][29][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. [20,[31][32][33][34] The half-metallic materials have a unique band structure: one of the two spin channels has semiconducting properties with a forbidden energy range around the Fermi level, while the other is metallic with electronic states that overlap the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

“…[ 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. [ 20,31–34 ]…”

Section: Introductionmentioning

confidence: 99%

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

Karimullah,

et al. 2024

Cryst. Res. Technol.

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Karimullah,

et al. 2024

Cryst. Res. Technol.

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“…NiMnSb half-Heusler is the first half-metal ferromagnetic material discovered [11]. There have been many experimental and theoretical studies carried out on Heusler materials, full-Heusler alloys such Mn2IrAl, X2VSi (X = Ti, Co), M2IrSi (M = Ti, Cr, and Mn), Fe2-xCoxTiGe, and M2IrSi (M = Ti, Cr, and Mn), Fe2-xCoxTiGe (x = 0, 0.5, 1, 1.5, 2), Ir2MnSi, Fe2MnP [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 alloys such as CoRuFeSi and NiCoMnSb [21][22].…”

Section: Introductionmentioning

confidence: 99%

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

Gurunani,

Gupta

2023

Preprint

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We have calculated the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys within the density functional theory simulation scheme as embedded in Wien2k. First and foremost, the structural optimization signifies that both the alloys suitably crystallize in cubic C1b structure with Y1 as a dominant ferromagnetic phase. The electronic properties have been computed within the applied approximation schemes like Generalized Gradient Approximation and modified Becke-Johnson potential. The electronic properties of these half-Heusler exhibit a half-metallic character, which is additionally substantiated by the presence of an integer value of the magnetic moment. Further, the investigation of different thermodynamic parameters by utilization of the quasi-harmonic Debye model to examine the thermodynamic stability of alloys at various temperatures and pressure (0K to 900K and 0 GPa to 20 GPa). The Seebeck coefficients, electrical conductivity, thermal conductivity and power factor are scrutinized to comprehend the thermoelectric properties. The collected results indicate that these alloys are applicable for spintronic and thermoelectric.

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“…Heusler alloys are also favored by experimental scientists. [36][37][38] Rani et al discovered the Heusler alloys CoRuMnGe with high spin polarization and high Curie temperature from both experimental and theoretical approaches, which can be used for room temperature applications. [39] CoFeMnGe [40] and CoFeMnSi [41,42] have been proved to be suitable for the spintronics industry.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

Yuan

Wan

Xue

2021

Physica Status Solidi (b)

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To find new spin‐gapless semiconductors (SGSs) or half‐metallic materials to promote the development of spintronics, the stable, electronic, magnetic, and mechanical properties of quaternary Heusler alloys CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) are studied by first principles. Findings show the ground state structure of all alloys is the T‐II structure, and their equilibrium lattice constants are CoScCrAl (6.15 Å), CoScCrGa (6.14 Å), CoTiCrAl (5.94 Å), and CoTiCrGa (5.93 Å), respectively, indicating that the T‐II structure is easily synthesized. The new SGSs of CoScCrAl and CoScCrGa have an indirect bandgap at the Fermi level in spin‐down channels. The indirect bandgap values are 0.52 and 0.56 eV, respectively, and the origin of the bandgap is analyzed. The spin polarization of all alloys is more than 90%, and CoScCrAl and CoScCrGa are suitable for room temperature applications due to their high Curie temperature and strict compliance with the Slater–Pauling rule. CoTiCrAl and CoTiCrGa conform to the Slater–Pauling rule when the lattice constant reaches 6.30 Å, and the half‐metallicity can be improved by doping or strain. All alloys have unique mechanical properties and are mechanically stable. Moreover, CoScCrAl and CoScCrGa exhibit brittle behavior, whereas CoTiCrAl and CoTiCrGa exhibit ductility.

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Key role of central antimony in magnetization of Ni0.5Co1.5MnSb quaternary Heusler alloy revealed by comparison between theory and experiment

Cited by 27 publications

References 47 publications

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

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

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

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

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