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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.
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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 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.
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.
The non-trivial topology of the three-dimensional (3D) topological insulator (TI) dictates the appearance of gapless Dirac surface states. Intriguingly, when a 3D TI is made into a nanowire, a gap opens at the Dirac point due to the quantum confinement, leading to a peculiar Dirac sub-band structure. This gap is useful for, e.g., future Majorana qubits based on TIs. Furthermore, these Dirac sub-bands can be manipulated by a magnetic flux and are an ideal platform for generating stable Majorana zero modes (MZMs), which play a key role in topological quantum computing. However, direct evidence for the Dirac sub-bands in TI nanowires has not been reported so far. Here we show that by growing very thin ($sim$40-nm diameter) nanowires of the bulk-insulating topological insulator (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$ and by tuning its chemical potential across the Dirac point with gating, one can unambiguously identify the Dirac sub-band structure. Specifically, the resistance measured on gate-tunable four-terminal devices was found to present non-equidistant peaks as a function of the gate voltage, which we theoretically show to be the unique signature of the quantum-confined Dirac surface states. These TI nanowires open the way to address the topological mesoscopic physics, and eventually the Majorana physics when proximitised by an $s$-wave superconductor.
Wireless technology relies on the conversion of alternating electromagnetic fields to direct currents, a process known as rectification. While rectifiers are normally based on semiconductor diodes, quantum mechanical non-reciprocal transport effects that enable highly controllable rectification have recently been discovered. One such effect is magnetochiral anisotropy (MCA), where the resistance of a material or a device depends on both the direction of current flow and an applied magnetic field. However, the size of rectification possible due to MCA is usually extremely small, because MCA relies on electronic inversion symmetry breaking which typically stems from intrinsic spin-orbit coupling - a relativistic effect - in a non-centrosymmetric environment. Here, to overcome this limitation, we artificially break inversion symmetry via an applied gate voltage in thin topological insulator (TI) nanowire heterostructures and theoretically predict that such a symmetry breaking can lead to a giant MCA effect. Our prediction is confirmed via experiments on thin bulk-insulating (Bi$_{1-x}$Sb$_{x}$)$_2$Te$_3$ TI nanowires, in which we observe the largest ever reported size of MCA rectification effect in a normal conductor - over 10000 times greater than in a typical material with a large MCA - and its behaviour is consistent with theory. Our findings present new opportunities for future technological applications of topological devices.
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