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Register a new userGate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
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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 between sublattice symmetry breaking and sublattice-dependent next-nearest-neighbor hopping. Upon the application of a small perpendicular electric field, the encapsulated bilayer undergoes a topological transition towards a quantum spin Hall insulator. We find that this topological transition can be qualitatively understood by modeling the two layers as uncoupled and described by an imbalanced Kane-Mele model that takes into account the sublattice imbalance and the corresponding inversion-symmetry breaking in each layer. Within this picture, bilayer jacutingaite undergoes a transition from a 0+0 state, where each layer is trivial, to a 0+1 state, where an unusual topological state relying on Rashba-like spin orbit coupling emerges in only one of the layers.
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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.
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.
The entanglement Chern number, the Chern number for the entanglement Hamiltonian, is used to charac- terize the Kane-Mele model, which is a typical model of the quantum spin Hall phase with the time reversal symmetry. We first obtain the global phase diagram of the Kane-Mele model in terms of the entanglement spin Chern number, which is defined by using a spin subspace as a subspace to be traced out in preparing the entanglement Hamiltonian. We further demonstrate the effectiveness of the entanglement Chern number without the time reversal symmetry and spin conservation by extending the Kane-Mele model to include the Zeeman term. The numerical results confirm that the sum of the entanglement spin Chern number equals to the Chern number.
We investigate the edge state of a two-dimensional topological insulator based on the Kane-Mele model. Using complex wave numbers of the Bloch wave function, we derive an analytical expression for the edge state localized near the edge of a semi-infinite honeycomb lattice with a straight edge. For the comparison of the edge type effects, two types of the edges are considered in this calculation; one is a zigzag edge and the other is an armchair edge. The complex wave numbers and the boundary condition give the analytic equations for the energies and the wave functions of the edge states. The numerical solutions of the equations reveal the intriguing spatial behaviors of the edge state. We define an edge-state width for analyzing the spatial variation of the edge-state wave function. Our results show that the edge-state width can be easily controlled by a couple of parameters such as the spin-orbit coupling and the sublattice potential. The parameter dependences of the edge-state width show substantial differences depending on the edge types. These demonstrate that, even if the edge states are protected by the topological property of the bulk, their detailed properties are still discriminated by their edges. This edge dependence can be crucial in manufacturing small-sized devices since the length scale of the edge state is highly subject to the edges.
Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as high-$T_c$ superconductivity and quantum spin liquids, due to easy control of doping level through gating and sensitive dependence of the magic angle on hydrostatic pressure. Experimental observations of correlated insulating states, unconventional superconductivity and ferromagnetism in MATBG indicate that this system exhibits rich exotic phases. In this work, using density functional theory calculations in conjunction with the effective screening medium method, we find the MATBG under pressure at a twisting angle of $2.88unicode{xb0}$ and simulate how its electronic states evolve when doping level and out-of-plane electric field are gate-tuned. Our calculations show that, at doping levels between two electrons and four holes per moir{e} unit cell, a ferromagnetic solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this ferromagnetic state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moir{e} unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. Moreover, upon increasing the out-of-plane electric field at zero doping, a transition from the ferromagnetic state to the nonmagnetic one is seen. We also analyze the interlayer bonding character due to the flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the ferromagnetic state at a certain doping level.
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