Quasi-One-Dimensional Higher-Order Topological Insulators

Abstract: Quasi-1D materials Bi${4}$X${4}$ (X=Br,I) are prototype weak topological insulators (TI) in the $\beta$ phase. For the $\alpha$ phases, recent high-throughput database screening suggests that Bi${4}$Br${4}$ is a rare higher-order TI (HOTI) whereas Bi${4}$I${4}$ has trivial symmetry indicators. Here we show that in fact the two $\alpha$ phases are both pristine HOTIs yet with distinct termination-dependent hinge state patterns by performing first-principles calculations, analyzing coupled-edge dimerizations, inspecting surface lattice structures, constructing tight-binding models, and establishing boundary topological invariants. We reveal that the location of inversion center dictates Bi${4}$Br${4}$ (Bi${4}$I${4}$) to feature opposite (the same) dimerizations of a surface or intrinsic (bulk or extrinsic) origin at two side cleavage surfaces. We propose a variety of experiments to examine our predictions. Given the superior hinges along atomic chains, the structural transition at room temperature, and the extreme anisotropies in three axes, our results not only imply the possible existence of many topological materials beyond the scope of symmetry indicators but also establish a new TI paradigm and a unique material platform for exploring the interplay of geometry, symmetry, topology, and interaction.