Graphyne as a second-order and real Chern topological insulator in two dimensions

Abstract

Higher-order topological phases and real topological phases are two emerging topics in topological states of matter, which have been attracting considerable research interest. However, it remains a challenge to find realistic materials that can realize these exotic phases. Here, based on first-principles calculations and theoretical analysis, we identify graphyne, the representative of the graphyne-family carbon allotropes, as a two-dimensional (2D) second-order topological insulator and a real Chern insulator. We show that graphyne has a direct bulk band gap at the three $M$ points, forming three valleys. The bulk bands feature a double band inversion, which is characterized by the real Chern number enabled by the spacetime-inversion symmetry. The real Chern number is explicitly evaluated by both the Wilson loop method and the parity approach. We demonstrate that a nontrivial real Chern number for a 2D system dictates the existence of Dirac-type edge bands and the topological corner states. Furthermore, we find that the topological phase transition in graphyne from the real Chern insulator to a trivial insulator is mediated by a 2D Weyl semimetal phase. The robustness of the corner states against symmetry breaking and possible experimental detection methods are discussed.