AI-accelerated Discovery of Altermagnetic Materials

Abstract

Altermagnetism, a new magnetic phase, has been theoretically proposed and experimentally verified to be distinct from ferromagnetism and antiferromagnetism. Although altermagnets have been found to possess many exotic physical properties, the limited availability of known altermagnetic materials hinders the study of such properties. Hence, discovering more types of altermagnetic materials with different properties is crucial for a comprehensive understanding of altermagnetism and thus facilitating new applications in the next generation information technologies, e.g., storage devices and high-sensitivity sensors. Since each altermagnetic material has a unique crystal structure, we propose an automated discovery approach empowered by an AI search engine that employs a pre-trained graph neural network to learn the intrinsic features of the material crystal structure, followed by fine-tuning a classifier with limited positive samples to predict the altermagnetism probability of a given material candidate. Finally, we successfully discovered 50 new altermagnetic materials that cover metals, semiconductors, and insulators confirmed by the first-principles electronic structure calculations. The wide range of electronic structural characteristics reveals that various novel physical properties manifest in these newly discovered altermagnetic materials, e.g., anomalous Hall effect, anomalous Kerr effect, and topological property. Noteworthy, we discovered 4 $i$-wave altermagnetic materials for the first time. Overall, the AI search engine performs much better than human experts and suggests a set of new altermagnetic materials with unique properties, outlining its potential for accelerated discovery of the materials with targeted properties.

46 pages; 23 figures; 4 tables

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Cited by in corpus (22)

• Spin-Polarized Antiferromagnetic Spintronics
• Altermagnetism in the layered intercalated transition metal dichalcogenide CoNb${}_4$Se${}_8$
• Crystal Symmetry Selected Pure Spin Photocurrent in Altermagnetic Insulators
• InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors
• High-temperature superconductivity in Li${}_2$AuH${}_6$ mediated by strong electron-phonon coupling under ambient pressure
• From local spin nematicity to altermagnets: Footprints of band topology
• Lithium and Vanadium Intercalation into Bilayer V2Se2O: Ferrimagnetic-Ferroelastic Multiferroics and Anomalous and Spin Transport
• Fractionalized Altermagnets: from neighboring and altermagnetic spin-liquids to spin-symmetric band splitting
• Light-induced Odd-parity Magnetism in Conventional Collinear Antiferromagnets
• Altermagnetic Weyl node-network semimetals protected by spin symmetry
• The emergence of net chirality in two-dimensional Dirac fermions system with altermagnetic mass
• Altermagnetism, ARPES, symmetry, non-relativistic band splitting
• Magnetic-field-tuned randomness in inhomogeneous altermagnets
• Impact of strong electronic correlations on altermagnets: the case of NiS2
• Zeeman-type spin splittings in strained d-wave altermagnets
• Dirac fermions in the altermagnet Ce4Sb3
• Spin Currents in Rashba Altermagnets: From Equilibrium to Nonlinear Regimes
• Altermagnetism and Anomalous Transport in Ag${}^{2+}$ Fluorides: KAgF${}_3$ and K${}_2$AgF${}_4$
• Tailoring Corner States and Exceptional Points in Altermagnets
• Bipolarized Weyl semimetals and quantum crystal valley Hall effect in two-dimensional altermagnetic materials
• A New Workflow for Materials Discovery Bridging the Gap Between Experimental Databases and Graph Neural Networks
• Antiferroaxial altermagnetism