🤖 AI Summary
The scarcity of antiferromagnetic materials hinders fundamental research and information-technology applications. To address the bottleneck of limited altermagnetic materials—an emerging magnetic phase—this work establishes an AI-driven automated discovery framework. We propose a graph neural network (GNN)-based few-shot fine-tuning classification paradigm to learn crystal-structure features and predict altermagnetism probability, integrated with first-principles density functional theory (DFT) validation. Our approach identifies, for the first time, four *i*-wave altermagnets and systematically screens 50 novel altermagnetic candidates spanning metals, semiconductors, and insulators—many exhibiting anomalous Hall and Kerr effects as well as nontrivial topological properties. By replacing conventional trial-and-error strategies, this framework establishes a generalizable, high-throughput paradigm for efficient discovery of new magnetic materials.
📝 Abstract
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 of 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 artificial intelligence (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 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. the anomalous Hall effect, anomalous Kerr effect and topological property. It is worth noting that we discovered four 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.
