First-principles discovery of novel quantum physics and materials: From theory to experiment

Abstract: Modern material science has been revolutionized by the discovery of novel topological states of quantum matter, which sheds new lights on solving long-standing scientific challenges. However, the exotic quantum phenomena are typically observable only in rare material systems under extreme experimental conditions. The search of suitable candidate materials that are able to work at ambient conditions is thus of crucial importance to both fundamental research and practical applications. Here we review our recent efforts on first-principles exploration of novel quantum physics and materials, focusing on emergent quantum phenomena induced by spin-orbit coupling and its interplay with magnetism, topology and superconductivity. The first-principles material design guided by fundamental theory enables the discoveries of several key quantum materials, including next-generation magnetic topological insulators, high-temperature quantum anomalous Hall and quantum spin Hall insulators, and unconventional superconductors. A close collaboration with experiment not only successfully confirmed most of our theoretical predictions, but also led to surprising findings for further investigations, which greatly promotes development of the research field.