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Register a new userTopology of Disconnected Elementary Band Representations
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Elementary band representations are the fundamental building blocks of atomic limit band structures. They have the defining property that at partial filling they cannot be both gapped and trivial. Here, we give two examples -- one each in a symmorphic and a non-symmorphic space group -- of elementary band representations realized with an energy gap. In doing so, we explicitly construct a counterexample to a claim by Michel and Zak that single-valued elementary band representations in non-symmorphic space groups with time-reversal symmetry are connected. For each example, we construct a topological invariant to explicitly demonstrate that the valence bands are non-trivial. We discover a new topological invariant: a movable but unremovable Dirac cone in the Wilson Hamiltonian and a bent-Z2 index.
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The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of elementary band representations. In Nature 547, 298-305 (2017), we introduced the generalization of this theory to the experimentally relevant situation of spin-orbit coupled systems with time-reversal symmetry and proved that all bands that do not transform as band representations are topological. Here, we give the full details of this construction. We prove that elementary band representations are either connected as bands in the Brillouin zone and are described by localized Wannier orbitals respecting the symmetries of the lattice (including time-reversal when applicable), or, if disconnected, describe topological insulators. We then show how to generate a band representation from a particular Wyckoff position and determine which Wyckoff positions generate elementary band representations for all space groups. This theory applies to spinful and spinless systems, in all dimensions, with and without time reversal. We introduce a homotopic notion of equivalence and show that it results in a finer classification of topological phases than approaches based only on the symmetry of wavefunctions at special points in the Brillouin zone. Utilizing a mapping of the band connectivity into a graph theory problem, which we introduced in Nature 547, 298-305 (2017), we show in companion papers which Wyckoff positions can generate disconnected elementary band representations, furnishing a natural avenue for a systematic materials search.
The study of topological bandstructures is an active area of research in condensed matter physics and beyond. Here, we combine recent progress in this field with developments in machine-learning, another rising topic of interest. Specifically, we introduce an unsupervised machine-learning approach that searches for and retrieves paths of adiabatic deformations between Hamiltonians, thereby clustering them according to their topological properties. The algorithm is general as it does not rely on a specific parameterization of the Hamiltonian and is readily applicable to any symmetry class. We demonstrate the approach using several different models in both one and two spatial dimensions and for different symmetry classes with and without crystalline symmetries. Accordingly, it is also shown how trivial and topological phases can be diagnosed upon comparing with a generally designated set of trivial atomic insulators.
A number of moire graphene systems have nearly flat topological bands where electron motion is strongly correlated. Though microscopically these systems are only quasiperiodic, they can typically be treated as translation invariant to an excellent approximation. Here we reconsider this question for magic angle twisted bilayer graphene that is nearly aligned with a hexagonal boron nitride(h-BN) substrate. We carefully study the effect of the periodic potential induced by h-BN on the low energy physics. The combination of this potential and the moire lattice produced by the twisted graphene generates a quasi-periodic term that depends on the alignment angle between h-BN and the moire graphene. We find that the alignment angle has a significant impact on both the band gap near charge neutrality and the behavior of electrical transport. We also introduce and study toy models to illustrate how a quasi-periodic potential can give rise to localization and change in transport properties of topological bands.
In recent theoretical and experimental investigations, researchers have linked the low-energy field theory of a Weyl semimetal gapped with a charge-density wave (CDW) to high-energy theories with axion electrodynamics. However, it remains an open question whether a lattice regularization of the dynamical Weyl-CDW is in fact a single-particle axion insulator (AXI). In this Letter, we use analytic and numerical methods to study both lattice-commensurate and incommensurate minimal (magnetic) Weyl-CDW phases in the mean-field state. We observe that, as previously predicted from field theory, the two inversion- ($mathcal{I}$-) symmetric Weyl-CDWs with $phi = 0,pi$ differ by a topological axion angle $deltatheta_{phi}=pi$. However, we crucially discover that $neither$ of the minimal Weyl-CDW phases at $phi=0,pi$ is individually an AXI; they are instead quantum anomalous Hall (QAH) and obstructed QAH insulators that differ by a fractional translation in the modulated cell, analogous to the two phases of the Su-Schrieffer-Heeger model of polyacetylene. Using symmetry indicators of band topology and non-abelian Berry phase, we demonstrate that our results generalize to multi-band systems with only two Weyl fermions, establishing that minimal Weyl-CDWs unavoidably carry nontrivial Chern numbers that prevent the observation of a static magnetoelectric response. We discuss the experimental implications of our findings, and provide models and analysis generalizing our results to nonmagnetic Weyl- and Dirac-CDWs.
Various properties of the energy band structures (electronic, phonon, etc.), including systematic band degeneracy, sticking and extremes, following from the full line group symmetry of the single-wall carbon nanotubes are established. The complete set of quantum numbers consists of quasi momenta (angular and linear or helical) and parities with respect to the z-reversal symmetries and, for achiral tubes, the vertical plane. The assignation of the electronic bands is performed, and the generalized Bloch symmetry adapted eigen functions are derived. The most important physical tensors are characterized by the same set of quantum numbers. All this enables application of the presented exhaustive selection rules. The results are discussed by some examples, e.g. allowed interband transitions, conductivity, Raman tensor, etc.
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