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Register a new userTheory of edge states based on the hermiticity of tight-binding Hamiltonian operators
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T. Fukui
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We develop a theory of edge states based on the Hermiticity of Hamiltonian operators for tight-binding models defined on lattices with boundaries. We describe Hamiltonians using shift operators which serve as differential operators in continuum theories. It turns out that such Hamiltonian operators are not necessarily Hermitian on lattices with boundaries, which is due to the boundary terms associated with the summation by parts. The Hermiticity of Hamiltonian operators leads to natural boundary conditions, and for models with nearest-neighbor (NN) hoppings only, there are reference states that satisfy the Hermiticity and boundary conditions simultaneously. Based on such reference states, we develop a Bloch-type theory for edge states of NN models on a half-plane. This enables us to extract Hamiltonians describing edge-states at one end, which are separated from the bulk contributions. It follows that we can describe edge states at the left and right ends separately by distinct Hamiltonians for systems of cylindrical geometry. We show various examples of such edge state Hamiltonians (ESHs), including Hofstadter model, graphene model, and higher-order topological insulators (HOTIs).
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We present a microwave realization of finite tight-binding graphene-like structures. The structures are realized using discs with a high index of refraction. The discs are placed on a metallic surface while a second surface is adjusted atop the discs, such that the waves coupling the discs in the air are evanescent, leading to the tight-binding behavior. In reflection measurements the Dirac point and a linear increase close to the Dirac point is observed, if the measurement is performed inside the sample. Resonances due to edge states are found close to the Dirac point if the measurements are performed at the zigzag-edge or at the corner in case of a broken benzene ring.
We present an accurate textit{ab-initio} tight-binding hamiltonian for the transition-metal dichalcogenides, MoS$_2$, MoSe$_2$, WS$_2$, WSe$_2$, with a minimal basis (the textit{d} orbitals for the metal atoms and textit{p} orbitals for the chalcogen atoms) based on a transformation of the Kohn-Sham density function theory (DFT) hamiltonian to a basis of maximally localized Wannier functions (MLWF). The truncated tight-binding hamiltonian (TBH), with only on-site, first and partial second neighbor interactions, including spin-orbit coupling, provides a simple physical picture and the symmetry of the main band-structure features. Interlayer interactions between adjacent layers are modeled by transferable hopping terms between the chalcogen textit{p} orbitals. The full-range tight-binding hamiltonian (FTBH) can be reduced to hybrid-orbital k $cdot$ p effective hamiltonians near the band extrema that captures important low-energy excitations. These textit{ab-initio} hamiltonians can serve as the starting point for applications to interacting many-body physics including optical transitions and Berry curvature of bands, of which we give some examples.
The topological order of single-crystal Bi and its surface states on the (111) surface are studied in detail based on empirical tight-binding (TB) calculations. New TB parameters are presented that are used to calculate the surface states of semi-infinite single-crystal Bi(111), which agree with the experimental angle-resolved photoelectron spectroscopy results. The influence of the crystal lattice distortion is surveyed and a topological phase transition is found that is driven by in-plane expansion. In contrast with the semi-infinite system, the surface-state dispersions on finite-thickness slabs are non-trivial irrespective of the bulk topological order. The role of the interaction between the top and bottom surfaces in the slab is systematically studied, and it is revealed that a very thick slab is required to properly obtain the bulk topological order of Bi from the (111) surface state: above 150 biatomic layers in this case.
Motivated by recent nuclear magnetic resonance (NMR) experiments, we present a microscopic sp3 tight-binding model calculation of the NMR shifts in bulk Bi2Se3, and Bi2Te3. We compute the contact, dipolar, orbital and core polarization contributions to the carrier-density-dependent part of the NMR shifts in Bi209, Te125 and Se77. The spin-orbit coupling and the layered crystal structure result in a contact Knight shift with strong uniaxial anisotropy. Likewise, because of spin-orbit coupling, dipolar interactions make a significant contribution to the isotropic part of the NMR shift. The contact interaction dominates the isotropic Knight shift in Bi209 NMR, even though the electronic states at the Fermi level have a rather weak s-orbital character. In contrast, the contribution from the contact hyperfine interaction to the NMR shift of Se77 and Te125 is weak compared to the dipolar and orbital shifts therein. In all cases, the orbital shift is at least comparable to the contact and dipolar shifts, while the shift due to core polarization is subdominant (except for Te nuclei located at the inversion centers). By artificially varying the strength of spin-orbit coupling, we evaluate the evolution of the NMR shift across a band inversion but find no clear signature of the topological transition.
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