Barry Bradlyn

Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals

INTRODUCTION Condensed-matter systems have recently become a fertile ground for the discovery of fermionic particles and phenomena predicted in high-energy physics; examples include Majorana fermions, as well as Dirac and Weyl semimetals. However, fermions in condensed-matter systems are not constrained by Poincare symmetry. Instead, they must only respect the crystal symmetry of one of the 230 space groups. Hence, there is the potential to find and classify free fermionic excitations in solid-state systems that have no high-energy counterparts. RATIONALE The guiding principle of our classification is to find irreducible representations of the little group of lattice symmetries at high-symmetry points in the Brillouin zone (BZ) for each of the 230 space groups (SGs), the dimension of which corresponds to the number of bands that meet at the high-symmetry point. Because we are interested in systems with spin-orbit coupling, we considered only the double-valued representations, where a 2π rotation gives a minus sign. Furthermore, we considered systems with time-reversal symmetry that squares to –1. For each unconventional representation, we computed the low-energy k · p Hamiltonian near the band crossings by writing down all terms allowed by the crystal symmetry. This allows us to further differentiate the band crossings by the degeneracy along lines and planes that emanate from the high-symmetry point, and also to compute topological invariants. For point degeneracies, we computed the monopole charge of the band-crossing; for line nodes, we computed the Berry phase of loops encircling the nodes. RESULTS We found that three space groups exhibit symmetry-protected three-band crossings. In two cases, this results in a threefold degenerate point node, whereas the third case results in a line node away from the high-symmetry point. These crossings are required to have a nonzero Chern number and hence display surface Fermi arcs. However, upon applying a magnetic field, they have an unusual Landau level structure, which distinguishes them from single and double Weyl points. Under the action of spatial symmetries, these fermions transform as spin-1 particles, as a consequence of the interplay between nonsymmorphic space group symmetries and spin. Additionally, we found that six space groups can host sixfold degeneracies. Two of these consist of two threefold degeneracies with opposite chirality, forced to be degenerate by the combination of time reversal and inversion symmetry, and can be described as “sixfold Dirac points.” The other four are distinct. Furthermore, seven space groups can host eightfold degeneracies. In two cases, the eightfold degeneracies are required; all bands come in groups of eight that cross at a particular point in the BZ. These two cases also exhibit fourfold degenerate line nodes, from which other semimetals can be derived: By adding strain or a magnetic field, these line nodes split into Weyl, Dirac, or line node semimetals. For all the three-, six- and eight-band crossings, nonsymmorphic symmetries play a crucial role in protecting the band crossing. Last, we found that seven space groups may host fourfold degenerate “spin-3/2” fermions at high symmetry points. Like their spin-1 counterparts, these quasiparticles host Fermi surfaces with nonzero Chern number. Unlike the other cases we considered, however, these fermions can be stabilized by both symmorphic and nonsymmorphic symmetries. Three space groups that host these excitations also host unconventional fermions at other points in the BZ. We propose nearly 40 candidate materials that realize each type of fermion near the Fermi level, as verified with ab initio calculations. Seventeen of these have been previously synthesized in single-crystal form, whereas others have been reported in powder form. CONCLUSION We have analyzed all types of fermions that can occur in spin-orbit coupled crystals with time-reversal symmetry and explored their topological properties. We found that there are several distinct types of such unconventional excitations, which are differentiated by their degeneracies at and along high-symmetry points, lines, and surfaces. We found natural generalizations of Weyl points: three- and four-band crossings described by a simple k · S Hamiltonian, where Si is the set of spin generators in either the spin-1 or spin-3/2 representations. These points carry a Chern number and, consequently, can exhibit Fermi arc surface states. We also found excitations with six- and eightfold degeneracies. These higher-band crossings create a tunable platform to realize topological semimetals by applying an external magnetic field or strain to the fourfold degenerate line nodes. Last, we propose realizations for each species of fermion in known materials, many of which are known to exist in single-crystal form. Fermi arcs from a threefold degeneracy. Shown is the surface density of states as a function of momentum for a crystal in SG 214 with bulk threefold degeneracies that project to (0.25, 0.25) and (–0.25, –0.25). Two Fermi arcs emanate from these points, indicating that their monopole charge is 2. The arcs then merge with the surface projection of bulk states near the origin. 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 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.

Kubo formulas for viscosity: Hall viscosity, Ward identities, and the relation with conductivity

We derive from first principles the Kubo formulas for the stress-stress response function at zero wavevector that can be used to define the full complex frequency-dependent viscosity tensor, both with and without a uniform magnetic field. The formulas in the existing literature are frequently incomplete, incorrect, or lack a derivation; in particular, Hall viscosity is overlooked. Our approach begins from the response to a uniform external strain field, which is an active time-dependent coordinate transformation in d space dimensions. These transformations form the group GL(d,R) of invertible matrices, and the infinitesimal generators are called strain generators. These enable us to express the Kubo formula in different ways, related by Ward identities; some of these make contact with the adiabatic transport approach. For Galilean-invariant systems, we derive a relation between the stress response tensor and the conductivity tensor that is valid at all frequencies and in both the presence and absence of a magnetic field. In the presence of a magnetic field and at low frequency, this yields a relation between the Hall viscosity, the q^2 part of the Hall conductivity, the inverse compressibility (suitably defined), and the diverging part of the shear viscosity (if any); this relation generalizes a result found recently. We show that the correct value of the Hall viscosity at zero frequency can be obtained (at least in the absence of low-frequency bulk and shear viscosity) by assuming that there is an orbital spin per particle that couples to a perturbing electromagnetic field as a magnetization per particle. We study several examples as checks on our formulation.

Topological central charge from Berry curvature: Gravitational anomalies in trial wave functions for topological phases

We show that the topological central charge of a topological phase can be directly accessed from the ground-state wavefunctions for a system on a surface as a Berry curvature produced by adiabatic variation of the metric on the surface, at least up to addition of another topological invariant that arises in some cases. For trial wavefunctions that are given by conformal blocks (chiral correlation functions) in a conformal field theory (CFT), we carry out this calculation analytically, using the hypothesis of generalized screening. The topological central charge is found to be that of the underlying CFT used in the construction, as expected. The calculation makes use of the gravitational anomaly in the chiral CFT. It is also shown that the Hall conductivity can be obtained in an analogous way from the U(

Double crystallographic groups and their representations on the Bilbao Crystallographic Server

1

Geometry and Response of Lindbladians

) gauge anomaly.

Effective action approach for quantum phase transitions in bosonic lattices

A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic Server (this http URL). The double crystallographic groups are required in the study of physical systems whose Hamiltonian includes spin-dependent terms. In the symmetry analysis of such systems, instead of the irreducible representations of the space groups, it is necessary to consider the single- and double-valued irreducible representations of the double space groups. The new section includes databases of symmetry operations (DGENPOS) and of irreducible representations of the double (point and space) groups (REPRESENTATIONS DPG and REPRESENTATIONS DSG). The tool DCOMPATIBILITY RELATIONS provides compatibility relations between the irreducible representations of double space groups at different k-vectors of the Brillouin zone when there is a group-subgroup relation between the corresponding little groups. The program DSITESYM implements the so-called site-symmetry approach, which establishes symmetry relations between localized and extended crystal states, using representations of the double groups. As an application of this approach, the program BANDREP calculates the band representations and the elementary band representations induced from any Wyckoff position of any of the 230 double space groups, giving information about the properties of these bands. Recently, the results of BANDREP have been extensively applied in the description and the search of topological insulators.

Chiral anomaly factory: Creating Weyl fermions with a magnetic field

Researchers determine how the steady states of a quantum system with multiple such states depend on the initial properties of the system.

Investigating Anisotropic Quantum Hall States with Bimetric Geometry

Based on standard field-theoretic considerations, we develop an effective action approach for investigating quantum phase transitions in lattice Bose systems at arbitrary temperature. We begin by adding to the Hamiltonian of interest a symmetry breaking source term. Using time-dependent perturbation theory, we then expand the grand-canonical free energy as a double power series in both the tunneling and the source term. From here, an order parameter field is introduced in the standard way and the underlying effective action is derived via a Legendre transformation. Determining the Ginzburg-Landau expansion to first order in the tunneling term, expressions for the Mott insulator-superfluid phase boundary, condensate density, average particle number, and compressibility are derived and analyzed in detail. Additionally, excitation spectra in the ordered phase are found by considering both longitudinal and transverse variations of the order parameter. Finally, these results are applied to the concrete case of the Bose-Hubbard Hamiltonian on a three-dimensional cubic lattice, and compared with the corresponding results from mean-field theory. Although both approaches yield the same Mott insulator–superfluid phase boundary to first order in the tunneling, the predictions of our effective action theory turn out to be superior to the mean-field results deeper into the superfluid phase.

Supersymmetric waves in Bose-Fermi mixtures

Weyl fermions can be created in materials with both time reversal and inversion symmetry by applying a magnetic field, as evidenced by recent measurements of anomalous negative magnetoresistance. Here, we do a thorough analysis of the Weyl points in these materials: by enforcing crystal symmetries, we classify the location and monopole charges of Weyl points created by fields aligned with high-symmetry axes. The analysis applies generally to materials with band inversion in the