Computing edge states without hard truncation
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Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Many-body theory; quantum Hall effect (81V70) Dynamic lattice systems (kinetic Ising, etc.) and systems on graphs in time-dependent statistical mechanics (82C20) Statistical mechanics of nanostructures and nanoparticles (82D80)
Abstract: We present a numerical method which accurately computes the discrete spectrum and associated bound states of Hamiltonians which model electronic "edge" states localized at boundaries of one and two-dimensional crystalline materials. The problem is non-trivial since arbitrarily large finite "hard" truncations of the Hamiltonian in the infinite bulk direction tend to produce spurious bound states partially supported at the truncation. Our method, which overcomes this difficulty, is to compute the Green's function of the Hamiltonian by imposing an appropriate boundary condition in the bulk direction; then, the spectral data is recovered via Riesz projection. We demonstrate our method's effectiveness by studies of edge states at a graphene zig-zag edge in the presence of defects modeled both by a discrete tight-binding model and a continuum PDE model under finite difference discretization. Our method may also be used to study states localized at domain wall-type edges in one and two-dimensional materials where the edge Hamiltonian is infinite in both directions; we demonstrate this for the case of a tight-binding model of distinct honeycomb structures joined along a zig-zag edge.
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Cited in
(9)- Unfitted Nitsche's method for computing wave modes in topological materials
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- A contour integral-based method for nonlinear eigenvalue problems for semi-infinite photonic crystals
- Approximations of the Green's function in multiple scattering theory for crystalline systems
- Surface states/modes in one-dimensional semi-infinite crystals
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