Dr. Mina Yoon is the Group Leader of Multiscale Modeling and Materials by Design (M2MD) Group in the Materials Science and Technology Division (MSTD) at Oak Ridge National Laboratory (ORNL) and a Joint Faculty at the Department of Physics and Astronomy, University of Tennessee (UTK), Knoxville. Her research focuses on the application of materials theory, advanced computational approaches, and data analytics/ML to understand fundamental physical phenomena and translate the knowledge into the development of novel energy materials, including nanoscale materials and topological quantum materials. Prior to joining the laboratory Dr. Yoon spent three years on a Max Planck Fellowship at the Fritz Haber Institute of the Max Planck Society. She is a recipient of the Lee Hsun Young Scientist Award from the Institute of Metal Research, Chinese Academy of Science, and Outstanding Scholarly Output team award in 2020 and 2023 UT-Battelle Awards Night program.
Presentation Title:
Physics guides AI for quantum materials discovery
Presentation Abstract:
The discovery of quantum materials is challenged by the vast chemical design space and the complexity of predicting their electronic and magnetic properties. In this work, we combine high-throughput first-principles calculations with magnetic modeling and Monte Carlo simulations to explore more than 38,000 delafossite compounds. The calculations reveal trends linking crystal chemistry, magnetic interactions, and ordering behavior, enabling the identification of promising frustrated magnetic candidates and simple design rules for future materials exploration. Representative examples illustrate how stacking and cation ordering can significantly modify magnetic properties. This work demonstrates an efficient computational approach for discovering and designing new quantum magnetic materials.