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 electronic band structure


AI-accelerated Discovery of Altermagnetic Materials

arXiv.org Artificial Intelligence

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 very limited availability of known altermagnetic materials (e.g., 14 confirmed materials) hinders the study of such properties. Hence, discovering more types of altermagnetic materials 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. Here, we report 25 new altermagnetic materials that cover metals, semiconductors, and insulators, discovered by an AI search engine unifying symmetry analysis, graph neural network pre-training, optimal transport theory, and first-principles electronic structure calculation. 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 8 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 targeting properties.


Putting a strain on semiconductors for next-gen chips

#artificialintelligence

Skoltech researchers and their colleagues from the U.S. and Singapore have created a neural network that can help tweak semiconductor crystals in a controlled fashion to achieve superior properties for electronics. This enables a new direction of development of next-generation chips and solar cells by exploiting a controllable deformation that may change the properties of a material on the fly. The paper was published in the journal npj Computational Materials. Materials at the nanoscale can withstand major deformation. In what's called the strained state, they can exhibit remarkable optical, thermal, electronic, and other properties due to a change in interatomic distances.