A search model for topological insulators with high-throughput robustness descriptors

Abstract

Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality epitaxial single-crystalline phases with sufficiently large bulk bandgaps are necessary. Current efforts have relied mostly on costly and time-consuming trial-and-error procedures. Here we show that by defining a reliable and accessible descriptor , which represents the topological robustness or feasibility of the candidate, and by searching the quantum materials repository aflowlib.org, we have automatically discovered 28 TIs (some of them already known) in five different symmetry families. These include peculiar ternary halides, Cs{Sn,Pb,Ge}{Cl,Br,I}(3), which could have been hardly anticipated without high-throughput means. Our search model, by relying on the significance of repositories in materials development, opens new avenues for the discovery of more TIs in different and unexplored classes of systems.

Topological insulators from the perspective of first‐principles calculations

“…Besides the compounds talked about above, there are a lot of other s-p-type topological insulators, such as, β-Ag 2 Te [65], KHgSb family [66,67], Na 3 Bi [68], CsPbCl 3 family [69] and so on. [20,49,[72][73][74][75] quickly became topological insulators extensively studied worldwide.…”

Complex band structure of topologically protected edge states

“…Subsequently, a concerted effort has been directed towards the discovery of new TIs [13]. As a result many other compounds have been predicted to be TIs, including complex oxides, such as Na 2 IrO 3 [14] and Sr 2 IrO 4 [15], which exhibit strong onsite Coulomb repulsion and large band gaps.…”

Observation of a highly spin-polarized topological surface state in GeBi2Te4

“…[27][28][29][30] Among them, GeBi 2 Te 4 was theoretically proposed as a member of the 3D TIs. [31][32][33] It was experimentally verified to be a 3D TI possessing a single TSS by an angleresolved photoemission spectroscopy (ARPES) experiment. 34 The crystal structure of GeBi 2 Te 4 assumed in the calculation was composed of seven-layer (7L) blocks formed by the atomic layer sequence Te-Bi-Te-Ge-Te-Bi-Te, as shown in Fig.…”