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Register a new userBuilding Blocks of Topological Quantum Chemistry: Elementary Band Representations
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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.
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The past decades apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material databases, only several hundred of them are topologically nontrivial. Are TIs that esoteric, or does this reflect a fundamental problem with the current piecemeal approach to finding them? To address this, we propose a new and complete electronic band theory that highlights the link between topology and local chemical bonding, and combines this with the conventional band theory of electrons. Topological Quantum Chemistry is a description of the universal global properties of all possible band structures and materials, comprised of a graph theoretical description of momentum space and a dual group theoretical description in real space. We classify the possible band structures for all 230 crystal symmetry groups that arise from local atomic orbitals, and show which are topologically nontrivial. We show how our topological band theory sheds new light on known TIs, and demonstrate the power of our method to predict a plethora of new TIs.
The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a recent paper [B. Bradlyn et al., Nature 547, 298 (2017)], we have introduced the way to overcome this difficulty by formulating the problem of sewing together many disconnected local k-dot-p band structures across the Brillouin zone in terms of graph theory. In the current manuscript we give the details of our full theoretical construction. We show that crystal symmetries strongly constrain the allowed connectivities of energy bands, and we employ graph-theoretic techniques such as graph connectivity to enumerate all the solutions to these constraints. The tools of graph theory allow us to identify disconnected groups of bands in these solutions, and so identify topologically distinct insulating phases.
The past years have seen rapid progress in the classification of topological materials. These diagnostical methods are increasingly getting explored in the pertinent context of magnetic structures. We report on a general class of electronic configurations within a set of anti-ferromagnetic-compatible space groups that are necessarily topological. Interestingly, we find a systematic correspondence between these anti-ferromagnetic phases to necessarily nontrivial topological ferro/ferrimagnetic counterparts that are readily obtained through physically motivated perturbations. Addressing the exhaustive list of magnetic space groups in which this mechanism occurs, we also verify its presence on planes in 3D systems that were deemed trivial in existing classification schemes. This leads to the formulation of the concept of subdimensional topologies, featuring non-triviality within part of the system that coexists with stable Weyl points away from these planes, thereby uncovering novel topological materials in the full 3D sense that have readily observable features in their bulk and surface spectrum.
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.
As personal electronic devices increasingly rely on cloud computing for energy-intensive calculations, the power consumption associated with the information revolution is rapidly becoming an important environmental issue. Several approaches have been proposed to construct electronic devices with low energy consumption. Among these, the low-dissipation surface states of topological insulators (TIs) are widely employed. To develop TI-based devices, a key factor is the maximum temperature at which the Dirac surface states dominate the transport behavior. Here, we employ Shubnikov-de Haas oscillations (SdH) as a means to study the surface state survival temperature in a high quality vanadium doped Bi1.08Sn0.02Sb0.9Te2S single crystal system. The temperature and angle dependence of the SdH show that: 1) crystals with different vanadium (V) doping levels are insulating in the 3-300 K region, 2) the SdH oscillations show two-dimensional behavior, indicating that the oscillations arise from the pure surface states; and 3) at 50 K, the V0.04 single crystals (Vx:Bi1.08-xSn0.02Sb0.9Te2S, where x = 0.04) still show clear sign of SdH oscillations, which demonstrate that the surface dominant transport behavior can survive above 50 K. The robust surface states in our V doped single crystal systems provide an ideal platform to study the Dirac fermions and their interaction with other materials above 50 K.
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