Higher-order topological crystalline insulating phase and quantized hinge charge in topological electride apatite

Abstract

In some kind of three-dimensional higher-order topological insulators, bulk and surface electronic states are gapped, while there appear gapless hinge states protected by spatial symmetry. Here we show by ab initio calculations that the La apatite electride is a higher-order topological crystalline insulator. It is a one-dimensional electride, in which the one-dimensional interstitial hollows along the c axis support anionic electrons, and the electronic states in these one-dimensional channels are well approximated by the one-dimensional Su-Schrieffer-Heeger model. When the crystal is cleaved into a hexagonal prism, the 120 hinges support gapless hinge states, with their filling quantized to be 2/3. This quantization of the filling comes from a topological origin. We find that the quantized value of the filling depends on the fundamental blocks that constitute the crystal. The apatite consists of the triangular blocks, which is crucial for giving nontrivial fractional charge at the hinge.