  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.

Computational Physics;Materials Science