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Register a new userBand Connectivity for Topological Quantum Chemistry: Band Structures As A Graph Theory Problem
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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.
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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 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.
We report on the magnetotransport properties of a prototype Mott insulator/band insulator perovskite heterojunction in magnetic fields up to 31 T and at temperatures between 360 mK and 10 K. Shubnikov-de Haas oscillations in the magnetoresistance are observed. The oscillations are two-dimensional in nature and are interpreted as arising from either a single, spin-split subband or two subbands. In either case, the electron system that gives rise to the oscillations represents only a fraction of the electrons in the space charge layer at the interface. The temperature dependence of the oscillations are used to extract an effective mass of ~ 1 me for the subband(s). The results are discussed in the context of the t2g-states that form the bottom of the conduction band of SrTiO3.
In a multi-layer electronic system, stacking order provides a rarely-explored degree of freedom for tuning its electronic properties. Here we demonstrate the dramatically different transport properties in trilayer graphene (TLG) with different stacking orders. At the Dirac point, ABA-stacked TLG remains metallic while the ABC counterpart becomes insulating. The latter exhibits a gap-like dI/dV characteristics at low temperature and thermally activated conduction at higher temperatures, indicating an intrinsic gap ~6 meV. In magnetic fields, in addition to an insulating state at filling factor { u}=0, ABC TLG exhibits quantum Hall plateaus at { u}=-30, pm 18, pm 9, each of which splits into 3 branches at higher fields. Such splittings are signatures of the Lifshitz transition induced by trigonal warping, found only in ABC TLG, and in semi-quantitative agreement with theory. Our results underscore the rich interaction-induced phenomena in trilayer graphene with different stacking orders, and its potential towards electronic applications.
Topological semimetals exhibit band crossings near the Fermi energy, which are protected by the nontrivial topological character of the wave functions. In many cases, these topological band degeneracies give rise to exotic surface states and unusual magneto-transport properties. In this paper, we present a complete classification of all possible nonsymmorphic band degeneracies in hexagonal materials with strong spin-orbit coupling. This includes (i) band crossings protected by conventional nonsymmorphic symmetries, whose partial translation is within the invariant space of the mirror/rotation symmetry; and (ii) band crossings protected by off-centered mirror/rotation symmetries, whose partial translation is orthogonal to the invariant space. Our analysis is based on (i) the algebraic relations obeyed by the symmetry operators and (ii) the compatibility relations between irreducible representations at different high-symmetry points of the Brillouin zone. We identify a number of existing materials where these nonsymmorphic nodal lines are realized. Based on these example materials, we examine the surface states that are associated with the topological band crossings. Implications for experiments and device applications are briefly discussed.
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