CAREER: First-Principles Discovery of Optically Excited States in Van der Waals Magnetic Structures

NONTECHNICAL SUMMARY This award supports research and educational activitives aimed at understanding the quantum behavior of a class of magnetic materials known as van der Waals (vdW) magnets. These magnets display various types of magnetic ordering when they are thinned to one layer or very few sheets of material. Because of their unique responses to illumination by light, these materials are currently one of the frontiers of materials research. The PI and his team will develop new computational methods and apply them to understand light-matter interactions in vdW magnets directly from fundamental quantum laws, without relying on empirical parameters. This approach enables comprehensive understanding of various aspects of vdW magnets upon optical excitations, such as magnetic control of optical properties. Such fundamental understanding and prediction of material response are crucial for advancing technologies like optoelectronics, energy harvesting, and quantum information science. The project also includes significant educational components. It will provide training for students and professionals in physics, materials science, and quantum technology. Through initiatives like “STEM-pals” and “Data Science for Future Materials Science Workforce,” the project will educate K-12 students and enhance undergraduate and graduate curricula in these fields. These educational efforts are particularly focused on engaging underrepresented groups, promoting diversity in science and technology, and preparing the next generation of innovators. TECHNICAL SUMMARY This award supports theoretical and computational research and education that focus on advancing the understanding of light-matter interactions in van der Waals (vdW) magnets. The project seeks to achieve a fundamental understanding of many-body effects in optically excited states of vdW magnetic structures, aiming to control optical responses and design light-quantum excitation couplings in solids. The research encompasses three main thrusts: 1. Magnetic engineering of excitonic structures and electromagnetically induced transparency in vdW magnets. 2. Exploration of unique optical excitations in moiré superlattices and the development of novel computational methods tailored for these materials. 3. Investigation into exciton-magnon coupling, offering potential applications in quantum information science. The project also includes a significant educational component. It will provide training for undergraduate and graduate students in physics, materials science, and quantum technology. Through initiatives like “STEM-pals” and “Data Science for Future Materials Science Workforce,” the project will educate K-12 students and enhance undergraduate and graduate curricula in these fields. These educational efforts are particularly focused on engaging underrepresented groups, promoting diversity in science and technology, and preparing the next generation of innovators. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.