Catalog of topological phonon materials.

Phonons play a crucial role in many properties of solid-state systems, and it is expected that topological phonons may lead to rich and unconventional physics. On the basis of the existing phonon materials databases, we have compiled a catalog of topological phonon bands for more than 10,000 three-dimensional crystalline materials. Using topological quantum chemistry, we calculated the band representations, compatibility relations, and band topologies of each isolated set of phonon bands for the materials in the phonon databases. Additionally, we calculated the real-space invariants for all the topologically trivial bands and classified them as atomic or obstructed atomic bands. We have selected more than 1000 "ideal" nontrivial phonon materials to motivate future experiments. The datasets were used to build the Topological Phonon Database.

Softening of a flat phonon mode in the kagome ScV6Sn6.

Geometrically frustrated kagome lattices are raising as novel platforms to engineer correlated topological electron flat bands that are prominent to electronic instabilities. Here, we demonstrate a phonon softening at the kz = π plane in ScV6Sn6. The low energy longitudinal phonon collapses at ~98 K and q = [Formula: see text] due to the electron-phonon interaction, without the emergence of long-range charge order which sets in at a different propagation vector qCDW = [Formula: see text]. Theoretical calculations corroborate the experimental finding to indicate that the leading instability is located at [Formula: see text] of a rather flat mode. We relate the phonon renormalization to the orbital-resolved susceptibility of the trigonal Sn atoms and explain the approximately flat phonon dispersion. Our data report the first example of the collapse of a kagome bosonic mode and promote the 166 compounds of kagomes as primary candidates to explore correlated flat phonon-topological flat electron physics.

Experimental Realization of a Three-Dimensional Dirac Semimetal Phase with a Tunable Lifshitz Transition in Au_{2}Pb.

Three-dimensional Dirac semimetals are an exotic state of matter that continue to attract increasing attention due to the unique properties of their low-energy excitations. Here, by performing angle-resolved photoemission spectroscopy, we investigate the electronic structure of Au_{2}Pb across a wide temperature range. Our experimental studies on the (111)-cleaved surface unambiguously demonstrate that Au_{2}Pb is a three-dimensional Dirac semimetal characterized by the presence of a bulk Dirac cone projected off-center of the bulk Brillouin zone (BZ), in agreement with our theoretical calculations. Unusually, we observe that the bulk Dirac cone is significantly shifted by more than 0.4 eV to higher binding energies with reducing temperature, eventually going through a Lifshitz transition. The pronounced downward shift is qualitatively reproduced by our calculations indicating that an enhanced orbital overlap upon compression of the lattice, which preserves C_{4} rotational symmetry, is the main driving mechanism for the Lifshitz transition. These findings not only broaden the range of currently known materials exhibiting three-dimensional Dirac phases, but also show a viable mechanism by which it could be possible to switch on and off the contribution of the degeneracy point to electron transport without external doping.

Real-space observation of ultraconfined in-plane anisotropic acoustic terahertz plasmon polaritons.

Thin layers of in-plane anisotropic materials can support ultraconfined polaritons, whose wavelengths depend on the propagation direction. Such polaritons hold potential for the exploration of fundamental material properties and the development of novel nanophotonic devices. However, the real-space observation of ultraconfined in-plane anisotropic plasmon polaritons (PPs)-which exist in much broader spectral ranges than phonon polaritons-has been elusive. Here we apply terahertz nanoscopy to image in-plane anisotropic low-energy PPs in monoclinic Ag2Te platelets. The hybridization of the PPs with their mirror image-by placing the platelets above a Au layer-increases the direction-dependent relative polariton propagation length and the directional polariton confinement. This allows for verifying a linear dispersion and elliptical isofrequency contour in momentum space, revealing in-plane anisotropic acoustic terahertz PPs. Our work shows high-symmetry (elliptical) polaritons on low-symmetry (monoclinic) crystals and demonstrates the use of terahertz PPs for local measurements of anisotropic charge carrier masses and damping.

Energy density as a probe of band representations in photonic crystals.

Topological quantum chemistry (TQC) has recently emerged as an instrumental tool to characterize the topological nature of both fermionic and bosonic band structures. TQC is based on the study of band representations and the localization of maximally localized Wannier functions. In this article, we study various two-dimensional photonic crystal structures analyzing their topological character through a combined study of TQC, their Wilson-loop (WL) spectra and the electromagnetic energy density. Our study demonstrates that the analysis of the spatial localization of the energy density complements the study of the topological properties in terms of the spectrum of the WL operator and TQC.

High-throughput calculations of magnetic topological materials.

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators1-3, have directed fundamental research in solid-state materials. Topological quantum chemistry4 has enabled the understanding of and the search for paramagnetic topological materials5,6. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC)7, here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials.

Publisher's Note: Graph theory data for topological quantum chemistry [Phys. Rev. E 96, 023310 (2017)].

This corrects the article DOI: 10.1103/PhysRevE.96.023310.

Publisher's Note: Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys [Phys. Rev. Lett. 117, 236401 (2016)].

This corrects the article DOI: 10.1103/PhysRevLett.117.236401.

Author Correction: A complete catalogue of high-quality topological materials.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Author Correction: Topological quantum chemistry.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

A complete catalogue of high-quality topological materials.

Using a recently developed formalism called topological quantum chemistry, we perform a high-throughput search of 'high-quality' materials (for which the atomic positions and structure have been measured very accurately) in the Inorganic Crystal Structure Database in order to identify new topological phases. We develop codes to compute all characters of all symmetries of 26,938 stoichiometric materials, and find 3,307 topological insulators, 4,078 topological semimetals and no fragile phases. For these 7,385 materials we provide the electronic band structure, including some electronic properties (bandgap and number of electrons), symmetry indicators, and other topological information. Our results show that more than 27 per cent of all materials in nature are topological. We provide an open-source code that checks the topology of any material and allows other researchers to reproduce our results.

Topology of Disconnected Elementary Band Representations.

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 nonsymmorphic 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 nonsymmorphic space groups with time-reversal symmetry are connected. For each example, we construct a topological invariant to explicitly demonstrate that the valence bands are nontrivial. We discover a new topological invariant: a movable but unremovable Dirac cone in the "Wilson Hamiltonian" and a bent-Z_{2} index.

Graph theory data for topological quantum chemistry.

Topological phases of noninteracting particles are distinguished by the global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties that are local (at high-symmetry points, lines, and planes) in the Brillouin zone. To bridge this gap, we have previously [Bradlyn et al., Nature (London) 547, 298 (2017)NATUAS0028-083610.1038/nature23268] mapped the problem of constructing global band structures out of local data to a graph construction problem. In this paper, we provide the explicit data and formulate the necessary algorithms to produce all topologically distinct graphs. Furthermore, we show how to apply these algorithms to certain "elementary" band structures highlighted in the aforementioned reference, and thus we identified and tabulated all orbital types and lattices that can give rise to topologically disconnected band structures. Finally, we show how to use the newly developed bandrep program on the Bilbao Crystallographic Server to access the results of our computation.

Topological quantum chemistry.

Since the discovery of topological insulators and semimetals, there has been much research into predicting and experimentally discovering distinct classes of these materials, in which the topology of electronic states leads to robust surface states and electromagnetic responses. This apparent success, however, masks a fundamental shortcoming: topological insulators represent only a few hundred of the 200,000 stoichiometric compounds in material databases. However, it is unclear whether this low number is indicative of the esoteric nature of topological insulators or of a fundamental problem with the current approaches to finding them. Here we propose a complete electronic band theory, which builds on the conventional band theory of electrons, highlighting the link between the topology and local chemical bonding. This theory of topological quantum chemistry provides a description of the universal (across materials), global properties of all possible band structures and (weakly correlated) materials, consisting of a graph-theoretic description of momentum (reciprocal) space and a complementary group-theoretic description in real space. For all 230 crystal symmetry groups, we classify the possible band structures that arise from local atomic orbitals, and show which are topologically non-trivial. Our electronic band theory sheds new light on known topological insulators, and can be used to predict many more.

Time-Reversal-Breaking Weyl Fermions in Magnetic Heusler Alloys.

Weyl fermions have recently been observed in several time-reversal-invariant semimetals and photonics materials with broken inversion symmetry. These systems are expected to have exotic transport properties such as the chiral anomaly. However, most discovered Weyl materials possess a substantial number of Weyl nodes close to the Fermi level that give rise to complicated transport properties. Here we predict, for the first time, a new family of Weyl systems defined by broken time-reversal symmetry, namely, Co-based magnetic Heusler materials XCo_{2}Z (X=IVB or VB; Z=IVA or IIIA). To search for Weyl fermions in the centrosymmetric magnetic systems, we recall an easy and practical inversion invariant, which has been calculated to be -1, guaranteeing the existence of an odd number of pairs of Weyl fermions. These materials exhibit, when alloyed, only two Weyl nodes at the Fermi level-the minimum number possible in a condensed matter system. The Weyl nodes are protected by the rotational symmetry along the magnetic axis and separated by a large distance (of order 2π) in the Brillouin zone. The corresponding Fermi arcs have been calculated as well. This discovery provides a realistic and promising platform for manipulating and studying the magnetic Weyl physics in experiments.

Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals.

In quantum field theory, we learn that fermions come in three varieties: Majorana, Weyl, and Dirac. Here, we show that in solid-state systems this classification is incomplete, and we find several additional types of crystal symmetry-protected free fermionic excitations. We exhaustively classify linear and quadratic three-, six-, and eight-band crossings stabilized by space group symmetries in solid-state systems with spin-orbit coupling and time-reversal symmetry. Several distinct types of fermions arise, differentiated by their degeneracies at and along high-symmetry points, lines, and surfaces. Some notable consequences of these fermions are the presence of Fermi arcs in non-Weyl systems and the existence of Dirac lines. Ab initio calculations identify a number of materials that realize these exotic fermions close to the Fermi level.

Topological Crystalline Insulator in a New Bi Semiconducting Phase.

Topological crystalline insulators are a type of topological insulators whose topological surface states are protected by a crystal symmetry, thus the surface gap can be tuned by applying strain or an electric field. In this paper we predict by means of ab initio calculations a new phase of Bi which is a topological crystalline insulator characterized by a mirror Chern number nM = -2, but not a strong topological insulator. This system presents an exceptional property: at the (001) surface its Dirac cones are pinned at the surface high-symmetry points. As a consequence they are also protected by time-reversal symmetry and can survive against weak disorder even if in-plane mirror symmetry is broken at the surface. Taking advantage of this dual protection, we present a strategy to tune the band-gap based on a topological phase transition unique to this system. Since the spin-texture of these topological surface states reduces the back-scattering in carrier transport, this effective band-engineering is expected to be suitable for electronic and optoelectronic devices with reduced dissipation.

Mirror-symmetry protected non-TRIM surface state in the weak topological insulator Bi2TeI.

Strong topological insulators (TIs) support topological surfaces states on any crystal surface. In contrast, a weak, time-reversal-symmetry-driven TI with at least one non-zero v1, v2, v3 ℤ2 index should host spin-locked topological surface states on the surfaces that are not parallel to the crystal plane with Miller indices (v1 v2 v3). On the other hand, mirror symmetry can protect an even number of topological states on the surfaces that are perpendicular to a mirror plane. Various symmetries in a bulk material with a band inversion can independently preordain distinct crystal planes for realization of topological states. Here we demonstrate the first instance of coexistence of both phenomena in the weak 3D TI Bi2TeI which (v1 v2 v3) surface hosts a gapless spin-split surface state protected by the crystal mirror-symmetry. The observed topological state has an even number of crossing points in (r-M)the directions of the 2D Brillouin zone due to a non-TRIM bulk-band inversion. Our findings shed light on hitherto uncharted features of the electronic structure of weak topological insulators and open up new vistas for applications of these materials in spintronics.

Tuning the Dirac point position in Bi(2)Se(3)(0001) via surface carbon doping.

Angular resolved photoemission spectroscopy in combination with ab initio calculations show that trace amounts of carbon doping of the Bi_{2}Se_{3} surface allows the controlled shift of the Dirac point within the bulk band gap. In contrast to expectation, no Rashba-split two-dimensional electron gas states appear. This unique electronic modification is related to surface structural modification characterized by an expansion of the top Se-Bi spacing of ≈11% as evidenced by surface x-ray diffraction. Our results provide new ways to tune the surface band structure of topological insulators.

Comment on "Topological insulators in ternary compounds with a honeycomb lattice".

A Comment on the Letter by Zhang et al., Phys. Rev. Lett. 106, 156402 (2011).