论文标题
拓扑量子材料的第一原理计算
First Principles Calculations for Topological Quantum Materials
论文作者
论文摘要
拓扑状态和拓扑材料的发现重塑了我们在过去15年中对物理和材料的理解。第一原理计算通过预测现实的拓扑材料来弥合拓扑和实验理论，发挥了重要作用。在本文中，我们概述了拓扑量子材料的第一原理方法。首先，我们在同一频段反转场景中统一了拓扑状态的不同概念。然后，我们使用第一原理带结构和新建立的拓扑材料数据库讨论拓扑。我们在表征非对称性独立的Weyl半学和计算拓扑表面状态时强调挑战，以对拓扑引起的令人兴奋的传输和光学现象的前景结束。
Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and experiments by predicting realistic topological materials. In this article, we overview the first-principles methodology on topological quantum materials. First, we unify different concepts of topological states in the same band inversion scenario. Then, we discuss the topology using first-principles band structures and newly-established topological materials databases. We stress challenges in characterizing symmetry-independent Weyl semimetals and calculating topological surface states, closing with an outlook on the exciting transport and optical phenomena induced by the topology.
