论文标题
第一原理发现新型量子物理和材料：从理论到实验
First-principles discovery of novel quantum physics and materials: From theory to experiment
论文作者
论文摘要
现代材料科学通过发现新颖的量子物质拓扑状态彻底改变了量子，这为解决长期存在的科学挑战提供了新的灯光。但是，外来量子现象通常仅在极端实验条件下的稀有物质系统中观察到。因此，寻找能够在环境条件下工作的合适候选材料对基本研究和实际应用至关重要。在这里，我们回顾了我们最近对新型量子物理和材料的第一原理探索的努力，重点是旋转轨道耦合引起的新兴量子现象及其与磁性，拓扑和超导性的相互作用。基本理论指导的第一原理材料设计使几种关键的量子材料的发现，包括下一代磁性拓扑器，高温量子异常霍尔和量子旋转霍尔绝缘子以及非常规的超导体。与实验的密切合作不仅成功地证实了我们的大多数理论预测，而且还为进一步研究带来了令人惊讶的发现，这极大地促进了研究领域的发展。
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.
