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Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt$_2$HgSe$_3$), a naturally-occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall monolayers into a van-der-Waals layered crystal typically leads to a (0;001) weak topological phase, which does not protect the existence of surface states on the (001) surface. Unexpectedly, recent angle-resolved photoemission spectroscopy experiments revealed the presence of surface states dispersing over large areas of the 001-surface Brillouin zone of jacutingaite single crystals. The 001-surface states have been shown to be topologically protected by a mirror Chern number $C_M=-2$, associated with a nodal line gapped by spin-orbit interactions. Here, we extend the two-dimensional Kane-Mele model to bulk jacutingaite and unveil the microscopic origin of the gapped nodal line and the emerging crystalline topological order. By using maximally-localized Wannier functions, we identify a large non-trivial second nearest-layer hopping term that breaks the standard paradigm of weak topological insulators. Complemented by this term, the predictions of the Kane-Mele model are in remarkable agreement with recent experiments and first-principles simulations, providing an appealing conceptual framework also relevant for other layered materials made of stacked honeycomb lattices.
Topological phases of electronic systems often coexist in a material, well-known examples being systems which are both strong and weak topological insulators. More recently, a number of materials have been found to have the topological structure of b
Saddle-point van Hove singularities in the topological surface states are interesting because they can provide a new pathway for accessing exotic correlated phenomena in topological materials. Here, based on first-principles calculations combined wit
We study free, capped and encapsulated bilayer jacutingaite Pt$_2$HgSe$_3$ from first principles. While the free standing bilayer is a large gap trivial insulator, we find that the encapsulated structure has a small trivial gap due to the competition
The past decade has witnessed a surge of interest in exploring emergent particles in condensed matter systems. Novel particles, emerged as excitations around exotic band degeneracy points, continue to be reported in real materials and artificially en
We investigate the magnetic response in the quantum spin Hall phase of the layered Kane-Mele model with Hubbard interaction, and argue a condition to obtain the Meissner effect. The effect of Rashba spin orbit coupling is also discussed.