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    High-Throughput Search for Metallic Altermagnets by Embedded Dynamical Mean Field Theory

    Xuhao Wan1, Subhasish Mandal2, Yuzheng Guo3, and Kristjan Haule1,*

    • 1Center for Materials Theory, Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • 2Department of Physics and Astronomy, West Virginia University, Morgantown, West Virginia 26506, USA
    • 3The Institute of Technological Sciences, Wuhan University, Wuhan 430072, China

    • *Contact author: haule@physics.rutgers.edu

    Phys. Rev. Lett. 135, 106501 – Published 2 September, 2025

    DOI: https://doi.org/10.1103/k47t-23gp

    Abstract

    We introduce a high-fidelity high-throughput screening (HTS) strategy to accelerate the discovery of altermagnets by combining density functional theory (DFT) with embedded dynamical mean-field theory. Our approach improves over the HTS with the conventional DFT method in the accuracy of predicting metallicity and spin splitting, especially in transition-metal-rich compounds. Our method is based on an automated workflow that incorporates prescreening and symmetry analysis and can be applied to a variety of correlated materials. This approach identified two previously unreported metallic altermagnets, CrSe and CaFe4Al8 (in addition to one known altermagnet CrSb), as well as a dozen semiconducting altermagnets among over 2000 magnetic materials. Our findings reveal that while altermagnets are abundant among magnetic materials, only a tiny fraction are metallic.

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