First-principles studies of electronic and transport properties of one-dimensional edge states of nano-structured topological insulators

该项目将通过第一性原理计算提供主要是二维拓扑绝缘体（TI）、拓扑晶体绝缘体和量子异常霍尔绝缘体的边缘通道的电子和输运性质。作为材料特异性，密度泛函理论允许我们研究例如TI和衬底之间的界面，这些界面可以是磁性的或非磁性的，金属绝缘的，理想的或具有台阶边缘，堆垛层错或缺陷。同样，TI的边缘将研究在理想和现实的配置，显示不同的终端，重建等应用技术预测弹道输运，我们想链接到实验上可访问的数据结构和电子结构的边缘传导的测量。在第一个资助期确定的有前途的材料将成为重点，以及我们的实验合作伙伴探索的新结构。

This project will provide electronic and transport properties of the edge channels mainly of two-dimensional topological insulators (TIs), topological crystalline insulators and quantum anomalous Hall insulators from first principles calculations. Being material specific, density functional theory allows us to investigate e.g. interfaces between TIs and substrates that may be magnetic or nonmagnetic, insulating of metallic, that are ideal or possess step edges, stacking faults or defects. Similarly, the edges of the TI will be studied in ideal and realistic configurations showing different terminations, reconstructions etc. Applying techniques for predicting ballistic transport, we would like to link the experimentally accessible data on structure and electronic structure to the measurements of edge conduction. Promising materials, identified in the first funding period, will be in the focus as well as new structures explored by our experimental partners.