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September 10, 2025Physical Review Letters14 citations

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

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XWXuhao WanSMSubhasish MandalYGYuzheng Guo

Key Points

  • Our method identified two new metallic altermagnets, CrSe and CaFe4Al8, demonstrating effective high-throughput screening.
  • Improved accuracy in predicting metallicity and spin splitting was achieved, especially in transition-metal-rich compounds.
  • The automated workflow integrates prescreening and symmetry analysis for enhanced material exploration across over 2000 magnetic materials.
  • Altermagnets are prevalent among magnetic materials, yet only a small fraction exhibit metallic behavior.

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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Cite This Study

Wan et al. (2025) studied this question.

synapsesocial.com/papers/68c1824b9b7b07f3a060e973https://doi.org/10.1103/k47t-23gp
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