We present a review of topological electronic materials discovery in crystalline solids from the prediction of the first 2D and 3D topological insulators (TIs) through the recently introduced methods that have facilitated large-scale searches for top
ological materials. We first briefly review the concepts of band theory and topology, as well as the experimental methods used to demonstrate nontrivial topology in solid-state materials. We then review the past 15 years of topological materials discovery, including the identification of the first nonmagnetic TIs, topological crystalline insulators (TCIs), and topological semimetals (TSMs). Most recently, through complete analyses of symmetry-allowed band structures - including the theory of Topological Quantum Chemistry (TQC) - researchers have determined crystal-symmetry-enhanced Wilson-loop and complete symmetry-based indicators for nonmagnetic topological phases, leading to the discovery of higher-order TCIs and TSMs. Lastly, we discuss the recent application of TQC and related methods to high-throughput materials discovery, which revealed that over half of all of the known stoichiometric, solid-state, nonmagnetic materials are topological at the Fermi level, over 85% of the known stoichiometric materials host energetically isolated topological bands, and that just under $2/3$ of the energetically isolated bands in known materials carry the stable topology of a TI or TCI. We conclude by discussing future venues for the identification and manipulation of solid-state topological phases, including charge-density-wave compounds, magnetic materials, and 2D few-layer devices.
The recently introduced theories of Topological Quantum Chemistry and Symmetry-Based Indicators (SIs) have facilitated the discovery of novel topological phases of matter and large-scale searches for materials with experimentally accessible topologic
al properties at the Fermi energy ($E_F$). In this work, we have completed the first catalog of stable and fragile topology in all of the bands both at and away from $E_F$ in the Inorganic Crystal Structure Database (ICSD), which we have made accessible through a substantial upgrade of the Topological Materials Database. We have computed the electronic structure, topological class, and stable and fragile SIs of all bands in the 96,196 processable ICSD entries with stoichiometric chemical formulas in the presence and absence of SOC. Our calculations represent the completion of the symmetry-indicated band topology of known nonmagnetic materials, and a doubling of the number of materials accessible in previous topological material catalogs. Through our calculations, we discover the existence of repeat-topological (RTopo) materials with stable topological insulating (TI) gaps at and just below $E_F$, and supertopological (STopo) materials in which every isolated set of bands above the core shell is stable topological. Our findings recontextualize several previous experimental investigations of topological materials. We find that Ta$_2$NiSe$_5$ and Ta$_2$NiSe$_7$, respectively previously highlighted for hosting exciton-insulator and CDW phases, are 3D TIs in their normal states, and that rhombohedral bismuth and Bi$_2$Mg$_3$ are both RTopo and STopo materials. We present detailed statistics for our computations revealing that 52.65% of all materials are topological at $E_F$, roughly 2/3 of bands across all materials exhibit symmetry-indicated stable topology, and that shockingly, 87.99% of all materials contain at least one topological band.
Over the last 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. There exist two classes of crystalline solids: nonmagnetic crystals left invaria
nt by space groups (SGs), and solids with commensurate magnetic order that respect the symmetries of magnetic space groups (MSGs). Whereas many of the properties of the SGs, such as their momentum-space corepresentations (coreps) and elementary band coreps (EBRs) were tabulated with relative ease, progress on deriving the analogous properties of the MSGs has largely stalled for the past 70 years due to the complicated symmetries of magnetic crystals. In this work, we complete the 100-year-old problem of crystalline group theory by deriving the small coreps, momentum stars, compatibility relations, and magnetic EBRs (MEBRs) of the single (spinless) and double (spinful) MSGs. We have implemented freely-accessible tools on the Bilbao Crystallographic Server for accessing the coreps of the MSGs, whose wide-ranging applications include neutron diffraction investigations of magnetic structure, the interplay of lattice regularization and (symmetry-enhanced) fermion doubling, and magnetic topological phases, such as axion insulators and spin liquids. Using the MEBRs, we extend the earlier theory of Topological Quantum Chemistry to the MSGs to form a complete, real-space theory of band topology in magnetic and nonmagnetic crystalline solids - Magnetic Topological Quantum Chemistry (MTQC). We then use MTQC to derive the complete set of symmetry-based indicators (SIs) of band topology in all spinful (fermionic) crystals, for which we identify symmetry-respecting bulk and anomalous surface and hinge states. Lastly, using the SIs, we discover several novel non-axionic magnetic higher-order topological insulators.
Charge-density waves (CDWs) in Weyl semimetals (WSMs) have been shown to induce an exotic axionic insulating phase in which the sliding mode (phason) of the CDW acts as a dynamical axion field, giving rise to a large positive magneto-conductance. In
this work, we predict that dynamical strain can induce a bulk orbital magnetization in time-reversal- (TR-) invariant WSMs that are gapped by a CDW. We term this effect the dynamical piezomagnetic effect (DPME). Unlike in [J. Gooth et al, Nature 575, 315 (2019)], the DPME introduced in this work occurs in a bulk-constant (i.e., static and spatially homogeneous in the bulk) CDW, and does not rely on fluctuations, such as a phason. By studying the low-energy effective theory and a minimal tight-binding (TB) model, we find that the DPME originates from an effective valley axion field that couples the electromagnetic gauge field with a strain-induced pseudo-gauge field. We further find that the DPME has a discontinuous change at a critical value of the phase of the CDW order parameter. We demonstrate that, when there is a jump in the DPME, the surface of the system undergoes a topological quantum phase transition (TQPT), while the bulk remains gapped. Hence, the DPME provides a bulk signature of the boundary TQPT in a TR-invariant Weyl-CDW.
In recent theoretical and experimental investigations, researchers have linked the low-energy field theory of a Weyl semimetal gapped with a charge-density wave (CDW) to high-energy theories with axion electrodynamics. However, it remains an open que
stion whether a lattice regularization of the dynamical Weyl-CDW is in fact a single-particle axion insulator (AXI). In this Letter, we use analytic and numerical methods to study both lattice-commensurate and incommensurate minimal (magnetic) Weyl-CDW phases in the mean-field state. We observe that, as previously predicted from field theory, the two inversion- ($mathcal{I}$-) symmetric Weyl-CDWs with $phi = 0,pi$ differ by a topological axion angle $deltatheta_{phi}=pi$. However, we crucially discover that $neither$ of the minimal Weyl-CDW phases at $phi=0,pi$ is individually an AXI; they are instead quantum anomalous Hall (QAH) and obstructed QAH insulators that differ by a fractional translation in the modulated cell, analogous to the two phases of the Su-Schrieffer-Heeger model of polyacetylene. Using symmetry indicators of band topology and non-abelian Berry phase, we demonstrate that our results generalize to multi-band systems with only two Weyl fermions, establishing that minimal Weyl-CDWs unavoidably carry nontrivial Chern numbers that prevent the observation of a static magnetoelectric response. We discuss the experimental implications of our findings, and provide models and analysis generalizing our results to nonmagnetic Weyl- and Dirac-CDWs.
Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge when the sin
gle-particle band structure is modified by strong interactions. We here demonstrate that the room-temperature phase of (TaSe$_4$)$_2$I is a Weyl semimetal with 24 pairs of Weyl nodes. Owing to its quasi-1D structure, (TaSe$_4$)$_2$I hosts an established CDW instability just below room temperature. Using X-ray diffraction, angle-resolved photoemission spectroscopy, and first-principles calculations, we find that the CDW in (TaSe$_4$)$_2$I couples the bulk Weyl points and opens a band gap. The correlation-driven topological phase transition in (TaSe$_4$)$_2$I provides a route towards observing condensed-matter realizations of axion electrodynamics in the gapped regime, topological chiral response effects in the semimetallic phase, and represents an avenue for exploring the interplay of correlations and topology in a solid-state material.
Dirac and Weyl semimetals both exhibit arc-like surface states. However, whereas the surface Fermi arcs in Weyl semimetals are topological consequences of the Weyl points themselves, the surface Fermi arcs in Dirac semimetals are not directly related
to the bulk Dirac points, raising the question of whether there exists a topological bulk-boundary correspondence for Dirac semimetals. In this work, we discover that strong and fragile topological Dirac semimetals exhibit 1D higher-order hinge Fermi arcs (HOFAs) as universal, direct consequences of their bulk 3D Dirac points. To predict HOFAs coexisting with topological surface states in solid-state Dirac semimetals, we introduce and layer a spinful model of an $s-d$-hybridized quadrupole insulator (QI). We develop a rigorous nested Jackiw-Rebbi formulation of QIs and HOFA states. Employing $ab initio$ calculations, we demonstrate HOFAs in both the room- ($alpha$) and intermediate-temperature ($alpha$) phases of Cd$_{3}$As$_2$, KMgBi, and rutile-structure ($beta$-) PtO$_2$.
The axion insulator (AXI) has long been recognized as the simplest example of a 3D magnetic topological insulator (TI). The most familiar AXI results from magnetically gapping the surface states of a 3D $mathbb{Z}_{2}$ TI while preserving the bulk ga
p. Like the 3D TI, it exhibits a quantized magnetoelectric polarizability of $theta=pi$, and can be diagnosed from bulk symmetry eigenvalues when inversion symmetric. However, whereas a 3D TI is characterized by bulk Wilson loop winding, 2D surface states, and the pumping of the 2D $mathbb{Z}_{2}$ TI index, we show that an AXI with a large number of bulk bands displays no Wilson loop winding, exhibits chiral hinge states, and does not pump any previously identified quantity. Crucially, as the AXI exhibits the topological angle $theta=pi$, its occupied bands cannot be formed into maximally localized symmetric Wannier functions, despite its absence of Wilson loop winding. In this letter, we revisit the AXI from the perspective of the recently introduced notion of fragile topology, and discover that it in fact can be generically expressed as the cyclic pumping of a trivialized fragile phase: a 2D inversion-symmetric insulator with no Wilson loop winding which nevertheless carries a nontrivial topological index, the nested Berry phase $gamma_{2}$. We numerically show that the nontrivial value $gamma_{2}=pi$ indicates the presence of anomalous 0D corner charges in a 2D insulator, and therefore, that the chiral pumping of $gamma_{2}$ in a 3D AXI corresponds to the presence of chiral hinge states. We also briefly generalize our results to time-reversal-symmetric higher-order TIs, and discuss the related appearance of nontrivial $gamma_{2}$ protected by $C_{2}timesmathcal{T}$ symmetry in twisted bilayer graphene, and its implications for the presence of 0D corner states.
In recent years, transition metal dichalcogenides (TMDs) have garnered great interest as topological materials -- monolayers of centrosymmetric $beta$-phase TMDs have been identified as 2D topological insulators (TIs), and bulk crystals of noncentros
ymmetric $gamma$-phase MoTe$_2$ and WTe$_2$ have been identified as type-II Weyl semimetals. However, ARPES and STM probes of these TMDs have revealed huge, arc-like surface states that overwhelm, and are sometimes mistaken for, the much smaller topological surface Fermi arcs of bulk type-II Weyl points. In this letter, we use first-principles calculations and (nested) Wilson loops to analyze the bulk and surface electronic structure of both $beta$- and $gamma$-MoTe$_2$, finding that $beta$-MoTe$_2$ ($gamma$-MoTe$_2$ gapped with symmetry-preserving distortion) is an inversion-symmetry-indicated $mathbb{Z}_{4}$-nontrivial ($noncentrosymmetric, non$-$symmetry$-$indicated$) higher-order TI (HOTI) driven by double band inversion. Both structural phases of MoTe$_2$ exhibit the same surface features as WTe$_2$, revealing that the large Fermi arcs are in fact not topologically trivial, but are rather the characteristic split and gapped fourfold surface states of a HOTI. We also show that, when the effects of SOC are neglected, $beta$-MoTe$_2$ is a nodal-line semimetal with $mathbb{Z}_{2}$-nontrivial monopole nodal lines (MNLSM). This finding confirms that MNLSMs driven by double band inversion are the weak-SOC limit of HOTIs, implying that MNLSMs are higher-order topological $semimetals$ with flat-band-like hinge states, which we find to originate from the corner modes of 2D fragile TIs.
Enabled by recent advances in symmetry and electronic structure, researchers have observed signatures of unconventional threefold degeneracies in tungsten carbide, challenging a longstanding paradigm in nodal semimetals.
