First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of <scp>Mn<sub>2</sub>NbSi full‐Heusler</scp> compound

Liu, Huan; Hu, Lei; Liu, Shanshan; Xiong, Jing; Liao, Qin

doi:10.1002/qua.26566

Cited by 3 publications

(2 citation statements)

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“…However, there are some HM alloys have no HM properties in the equilibrium lattice constant [33][34][35][36]. It is necessary to change the lattice constant under specific pressure conditions in order to achieve HM, which significantly restricts its practical application for stability consideration, let alone the HM lattice interval is not so wide.…”

Section: Introductionmentioning

confidence: 99%

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Huang,

Li,

Wang

et al. 2024

J. Phys.: Condens. Matter

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Based on first-principles calculation of density functional theory, this study investigates the structural stability, magnetic properties, and electronic properties of the three different phases (i.e. type 1, type 2, and type 3) of OsXCoSi(X= Ti, Zr, Hf) in a new quaternary Heusler alloy series. The corresponding equilibrium lattice constants of each type are optimized, and the change of formation enthalpy and elastic constant phonon spectrum show that the OsXCoSi(X= Ti, Zr, Hf) alloy is thermodynamically, dynamically and mechanically stable. Furthermore, the bonding features of each phase are discussed. It is found that all type 1 structures of OsXCoSi(X= Ti, Zr, Hf) exhibit natural half-metallicity (HM) in equilibrium lattice constant, and their equilibrium lattice constants in the ground state were determined to be 5.909 Å for OsTiCoSi, 6.155 Å for OsZrCoSi, and 6.100 Å for OsHfCoSi. Meanwhile, by testing the alloy under different pressures, the range of the integer magnetic moment non-equilibrium lattice constants for the three alloys OsTiCoSi, OsZrCoSi, and OsHfCoSi are 5.710Å ~ 6.329Å, 5.696 Å ~ 6.1557 Å and 5.716 Å ~6.1009Å, respectively, which is wide and is more close to the practical application for spin-polarized materials. In addition, its magnetic moment is consistent with the values given by the Slater-Pauling rule. Furthermore, the forming of the HM gap is examined by analysing the total and partial density of states, energy bands of alloy’s electronic property, with respect to the calculated results. What’s more, special attention is paid to the differences of the properties for series Heusler alloys. It is found that the electronics properties distinction is mainly based on valence electron changes. However, the lattice constants are susceptible to size of a nucleus.

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Section: Introductionmentioning

confidence: 99%

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Huang,

Li,

Wang

et al. 2024

J. Phys.: Condens. Matter

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“…In another substitution study, Ram, et al 18 investigated Mn 2 ZnSi (1−x) Ge x alloys and found that the presence of half-metallic ferromagnetism and bandgap was due to antiparallel alignment of Mn atom at all studied concentrations. Very recently, Liu, et al 19 studied another imperative Mn based alloy, Mn 2 NbSi, which has a potential application in spintronic devices due to its half-metallic ferrimagnetism with low magnetic moment. While, Buchelnikov, V.D, et al 20 recently investigated the response of ferromagnetism under pressure.…”

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Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

Kanwal¹,

Jamil²,

Tariq³

et al. 2023

ECS J. Solid State Sci. Technol.

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In this work, structural, electronic, magnetic, thermal and mechanical properties of Mn2ZrZ (Z= Ge and Si) under pressure upto 50 GPa is studied using state of the art density functional theory. In structural properties, under pressure ground state optimizations are performed to check the thermodynamic stability of studied alloys. Furthermore, enthalpy of formation and elastic stability criteria affirms the thermodynamic stability in studied alloys. Pugh ratio suggests that, Mn2ZrGe and Mn2ZrSi remain ductile and brittle in nature, respectively throughout pressure upto 50 GPa. Moreover, large elastic anisotropic response is observed for both alloys. In electronic properties density of states and band gaps are discussed in detail which affirms the ferromagnetic half metallic nature of alloys. Our computed results, such as optimized ground state lattice constant, band-gap and magnetic moment are consistent and have matched excellently with available literature at ambient conditions. In mechanical properties, Debye temperature factor, minimum thermal conductivity and melting temperature is observed to increase with pressure while, Grüneisen anharmonicity factor decreases. However, to date, there are no reports available in literature with under pressure results upto 50 GPa. Therefore, this work illustrates new findings of Mn2ZrZ under pressure for potential applications in thermal actuators and spintronic devices.

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The Structural, Electronic, Magnetic, Mechanical, and Lattice Dynamical Properties of the Novel Full-Heusler Alloys Mn2HfX (X = Si and Ge): Ab Initio Study

Belkhir

Gueddouh

Faid

et al. 2022

J Supercond Nov Magn

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First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn₂NbSi full‐Heusler compound

Cited by 3 publications

References 50 publications

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

The Structural, Electronic, Magnetic, Mechanical, and Lattice Dynamical Properties of the Novel Full-Heusler Alloys Mn2HfX (X = Si and Ge): Ab Initio Study

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First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn2NbSi full‐Heusler compound

Cited by 3 publications

References 50 publications

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Elucidating the Effect of Pressure on Structural, Electronic, Magnetic, Mechanical and Thermal Properties of Mn2ZrZ (Z=Ge and Si): DFT Overview

The Structural, Electronic, Magnetic, Mechanical, and Lattice Dynamical Properties of the Novel Full-Heusler Alloys Mn2HfX (X = Si and Ge): Ab Initio Study

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First‐principles investigations on the ground‐state bulk properties and lattice constant dependent half‐metallic ferrimagnetism of Mn₂NbSi full‐Heusler compound