Novel half-metallicity in Y-type equiatomic quaternary Heusler alloys XFeCrAl (X = Rh, Pd, and Pt)

Heusler alloys present a large group of binary, [1][2][3][4][5] ternary, [6][7][8][9][10] or quaternary [11][12][13][14] compounds with a wide variety of physical properties. [15][16][17][18] Thanks to their extensive tunability [19][20][21][22] based on their chemical composition, crystal, or electronic structure, [23][24][25][26][27][28][29] they attract interest in the fundamental and application approach. [30][31][32][33][34] Particularly, spin polarization, [33,35] superconductivity, [36][37][38][39] shape memory, [40][41][42][43][44][45] or magnetocaloric behavior [28,40,[46][47][48][49][50] have triggered significant interest in the experimental and theoretical perspective.Based on the chemical composition and the resulting properties, Heusler alloys, also known as full-Heusler alloys with the stoichiometry X 2 YZ, can be divided into several groups according to their physical properties. [51] Co 2 YZ-based Heusler can be considered the leading group of materials showing high spin polarization (P) or even half metallicity (P ¼ 100%). [52][53][54][55][56][57] However, theoretical and experimental studies point to the high sensitivity of spin polarization on the structural disorder. [58] Here, the L2 1 crystalline phase exhibits the highest structural ordering, essential for achieving the required spin polarization values. [59] In contrast, while the mutual exchange of the atoms on the Y-Z position (B2 disorder) has a low influence on the spin polarization values, the X-Y or X-Y-Z disorders (D0 3 or A2, respectively) may significantly decrease spin polarization values. [55,60,61] The presented disadvantage can be solved by a suitable chemical composition or a proper method of preparation of Heusler alloys. [62,63] Stoichiometric and off-stoichiometric Ni-Mn-Z- [64][65][66] and Ni-Fe-Z-based Heusler alloys [67][68][69] are well-known magnetocaloric, shape memory, or even magnetic shape memory materials. [70,71] The mentioned Heusler alloys undergo a structural transformation from a low-temperature martensitic phase to a high-temperature austenitic phase, [51,[64][65][66][72][73][74] which may significantly influence the magnetic entropy change ΔS M and the intensity of the magnetocaloric effect. [75,76] Additionally, Heusler alloys consist of cheap elements like Ni, Fe, Mn, Co, Ga, and In, and thus may be considered low-cost counterparts for typical magnetocaloric material based on Gd, Rh, or other rare-earth elements. [77][78][79][80][81] Another advantage of the Ni-Mn-Zand Ni-Fe-Z-based Heusler alloys consists in the tunability of their structural and magnetic properties. Depending on the

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confidence: 99%

Heusler‐Based Cylindrical Micro‐ and Nanowires

Hennel

Varga

Frolova

et al. 2022

Physica Status Solidi (a)

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“…In addition, due to strong hybridization between 3d and 4d or 5d valence states, one can expect a large gap in quaternary Heusler alloys whose constituent elements are 4d or 5d atoms. A few attempts have been made to study such compounds theoretically [31][32][33][34][35][36][37] but the initial scanning of Convex-hull distance of the majority of compounds mentioned in the literature shows a value greater than 0.20 eV/atom making them difficult to synthesize experimentally.…”

Section: Motivation and Aimmentioning

confidence: 99%

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

Nepal¹,

Dhakal²,

Galanakis³

et al. 2022

Preprint

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The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave pseudopotential method within the framework of density functional theory (DFT), we investigate 25 Quaternary Heusler compounds for their electronic, magnetic, and mechanical properties. The Open Quantum Materials Database (OQMD) is used to screen a large number of compounds to narrow down the possible synthesizable materials. The convex-hull distance and elastic constants are exploited to confirm the thermodynamic and mechanical stability of the compounds. The careful study of the different structures suggests that 5 of the compounds crystallize in type-1 structure whereas 20 compounds adopt type-3 structure. The possible explanation for the observed behavior is made by invoking electronegativity arguments and through the study of individual spin magnetic moments in different structures. The compounds with diverse electronic and magnetic properties such as half-metallicity, spin gapless semiconducting behavior, and non-magnetic semi-conducting property have been identified.

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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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Novel half-metallicity in Y-type equiatomic quaternary Heusler alloys XFeCrAl (X = Rh, Pd, and Pt)

Cited by 10 publications

References 64 publications

Heusler‐Based Cylindrical Micro‐ and Nanowires

Heusler‐Based Cylindrical Micro‐ and Nanowires

Ab-initio study of stable 3d, 4d and 5d transition metal based Quaternary Heusler compounds

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

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