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Intrinsic and extrinsic anomalous transport properties of the Heusler ferromagnets Fe2CoAl and Fe2NiAl from first principles

Xiuxian Yang, Wanxiang Feng, Xiao-Ping Li, Gui-Bin Liu, Yuriy Mokrousov, and Yugui Yao
Phys. Rev. B 107, 224405 – Published 9 June 2023
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  • INTRODUCTION
  • THEORY AND COMPUTATIONAL DETAILS
  • RESULTS AND DISCUSSION
  • SUMMARY
  • ACKNOWLEDGMENTS
    • References

    Abstract

    Recently, Heusler ferromagnets have been found to exhibit unconventional anomalous electric, thermal, and thermoelectric transport properties. In this study, we employed first-principles density functional theory calculations to systematically investigate both intrinsic and extrinsic contributions to the anomalous Hall effect (AHE), anomalous Nernst effect (ANE), and anomalous thermal Hall effect (ATHE) in two Heusler ferromagnets: Fe2CoAl and Fe2NiAl. Our analysis reveals that the extrinsic mechanism originating from disorder dominates the AHE and ATHE in Fe2CoAl, primarily due to the steep band dispersions across the Fermi energy and corresponding high longitudinal electronic conductivity. Conversely, the intrinsic Berry phase mechanism, physically linked to nearly flat bands around the Fermi energy and gapped by spin-orbit interaction band crossings, governs the AHE and ATHE in Fe2NiAl. With respect to ANE, both intrinsic and extrinsic mechanisms are competing in Fe2CoAl as well as in Fe2NiAl. Furthermore, Fe2CoAl and Fe2NiAl exhibit tunable and remarkably pronounced anomalous transport properties. For instance, the anomalous Nernst and anomalous thermal Hall conductivities in Fe2NiAl attain giant values of 8.29 A/Km and 1.19 W/Km, respectively, at room temperature. To provide a useful comparison, we also thoroughly investigated the anomalous transport properties of Co2MnGa. Our findings suggest that Heusler ferromagnets Fe2CoAl and Fe2NiAl are promising candidates for spintronics and spin caloritronics applications.

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    • Received 16 March 2023
    • Revised 16 May 2023
    • Accepted 24 May 2023

    DOI:https://doi.org/10.1103/PhysRevB.107.224405

    ©2023 American Physical Society

    Physics Subject Headings (PhySH)

    1. Research Areas
    Anomalous Hall effectMagnetismTransport phenomena
    1. Physical Systems
    Alloys
    Condensed Matter, Materials & Applied Physics

    Authors & Affiliations

    Xiuxian Yang1,2, Wanxiang Feng1,2,*, Xiao-Ping Li3, Gui-Bin Liu1,2, Yuriy Mokrousov4,5, and Yugui Yao1,2,†

    • 1Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing 100081, China
    • 2Beijing Key Lab of Nanophotonics and Ultrafine Optoelectronic Systems, School of Physics, Beijing Institute of Technology, Beijing 100081, China
    • 3School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China
    • 4Institute of Physics, Johannes Gutenberg University Mainz, 55099 Mainz, Germany
    • 5Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

    • *wxfeng@bit.edu.cn
    • †ygyao@bit.edu.cn

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    Issue

    Vol. 107, Iss. 22 — 1 June 2023

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    Images

    • Figure 1
      Figure 1

      The structure of L21 ordered cubic Heusler compounds Fe2CoAl and Fe2NiAl. The spin magnetic moments on Fe, Co, and Ni atoms are along the [001] direction (z axis). Except for the mirror plane Mz, the system contains other four mirror planes Mx, My, Mxy, and M−xy that should be combined with the time-reversal symmetry T.

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    • Figure 2
      Figure 2

      Intrinsic versus intrinsic contributions to the anomalous transport. (a)–(c) The total AHC (σxytot) and its decomposition (intrinsic σxyint, side-jump σxysj, and intrinsic skew-scattering σxyisk) as a function of longitudinal conductivity (σxx) for FCA, FNA, and Co2MnGa. (d) The temperature-dependent AHC for Co2MnGa presented in comparison to experimental data by Sakai et al. [20]. (e) AHC σxytot versus σxx for FCA, FNA, and Co2MnGa ranging across intrinsic from dirty to clean regimes. The data for other magnetic materials are taken from Refs. [26, 28, 58].

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    • Figure 3
      Figure 3

      Band structures and Berry curvature. (a),(b) Band structures without (a) and with (b) spin-orbit coupling for FCA (left) and FNA (right). In (a), spin-up and spin-down bands are marked with red and blue lines, respectively. (c) Corresponding Berry curvature Ωxy along high-symmetry lines.

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    • Figure 4
      Figure 4

      The total and decomposed AHC σxy (a), ANC αxy (b), and ATHC κxy (c) calculated in the clean limit as a function of Fermi energy for FCA (left), FNA (middle), and Co2MnGa (right). The upper axes correspond to the values of charge doping concentrations. The ANC and ATHC are calculated at the temperature of 300 K.

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    • Figure 5
      Figure 5

      The maximal values of the ANC (a) and ATHC (b) for FCA, FNA, and Co2MnGa computed here (in blue) are presented in comparison to other typical magnets reported in previous works [18, 20, 58, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86] (green color). The numbers in parentheses correspond to prefactors used to scale the original data. The asterisks mark computational results.

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