Large-Gap and Topological Crystalline Insulating Phase in RbZnBi and CsZnBi

Topological insulators (TIs) are a new class of materials with gapless boundary states inside the bulk insulating gap. This metallic boundary state hosts intriguing phenomena such as helical spin textures and Dirac crossing points. Here, we theoretically propose RbZnBi and CsZnBi as a new family of TIs exhibiting large bulk band gaps and unique gapless surface states. Our first-principles density functional calculations show that two materials can be stabilized in two different structures depending on the stacking order of hexagonal ZnBi layers. While both materials in the AA-stacked structure become TI, the AB-stacked RbZnBi and CsZnBi are topological crystalline insulators with hourglass-shaped Fermion surface states protected by nonsymmorphic glide symmetry. The calculated bulk gap is about 1.5-1.8 times larger than that of Bi₂Se₃, which makes RbZnBi and CsZnBi promising candidates for future applications.