AI-accelerated Discovery of Altermagnetic Materials (2311.04418v3)

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.