Catalogue of flat-band stoichiometric materials.

Topological electronic flattened bands near or at the Fermi level are a promising route towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to engineered materials, such as moiré systems1-3. Here we present a catalogue of the naturally occuring three-dimensional stoichiometric materials with flat bands around the Fermi level. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website4,5, which provides their structural parameters, space group, band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness with a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices-in either two or three dimensions-that probably lead to flat bands. From this trove of information, we create the Materials Flatband Database website, a powerful search engine for future theoretical and experimental studies. We use the database to extract a curated list of 2,379 high-quality flat-band materials, from which we identify 345 promising candidates that potentially host flat bands with charge centres that are not strongly localized on the atomic sites. We showcase five representative materials and provide a theoretical explanation for the origin of their flat bands close to the Fermi energy using the S-matrix method introduced in a parallel work6.

Magnetic phase diagram of underdoped YBa2Cu3O y inferred from torque magnetization and thermal conductivity.

Strong evidence for charge-density correlation in the underdoped phase of the cuprate YBa2Cu3O y was obtained by NMR and resonant X-ray scattering. The fluctuations were found to be enhanced in strong magnetic fields. Recently, 3D charge-density-wave (CDW) formation with long-range order (LRO) was observed by X-ray diffraction in [Formula: see text] 15 T. To elucidate how the CDW transition impacts the pair condensate, we have used torque magnetization to 45 T and thermal conductivity [Formula: see text] to construct the magnetic phase diagram in untwinned crystals with hole density p = 0.11. We show that the 3D CDW transitions appear as sharp features in the susceptibility and [Formula: see text] at the fields [Formula: see text] and [Formula: see text], which define phase boundaries in agreement with spectroscopic techniques. From measurements of the melting field [Formula: see text] of the vortex solid, we obtain evidence for two vortex solid states below 8 K. At 0.5 K, the pair condensate appears to adjust to the 3D CDW by a sharp transition at 24 T between two vortex solids with very different shear moduli. At even higher H (41 T), the second vortex solid melts to a vortex liquid which survives to fields well above 41 T. de Haas-van Alphen oscillations appear at fields 24-28 T, below the lower bound for the upper critical field [Formula: see text].

High-Pressure Synthesis and Characterization of ß-GeSe-A Six-Membered-Ring Semiconductor in an Uncommon Boat Conformation.

Two-dimensional materials have significant potential for the development of new devices. Here we report the electronic and structural properties of ß-GeSe, a previously unreported polymorph of GeSe, with a unique crystal structure that displays strong two-dimensional structural features. ß-GeSe is made at high pressure and temperature and is stable under ambient conditions. We compare it to its structural and electronic relatives α-GeSe and black phosphorus. The ß form of GeSe displays a boat conformation for its Ge-Se six-membered ring ("six-ring"), while the previously known α form and black phosphorus display the more common chair conformation for their six-rings. Electronic structure calculations indicate that ß-GeSe is a semiconductor, with an approximate bulk band gap of Δ ≈ 0.5 eV, and, in its monolayer form, Δ ≈ 0.9 eV. These values fall between those of α-GeSe and black phosphorus, making ß-GeSe a promising candidate for future applications. The resistivity of our ß-GeSe crystals measured in-plane is on the order of ρ ≈ 1 Ω·cm, while being essentially temperature independent.

Colossal magnetoresistance in the multiple wave vector charge density wave regime of an antiferromagnetic Dirac semimetal.

Colossal negative magnetoresistance is a well-known phenomenon, notably observed in hole-doped ferromagnetic manganites. It remains a major research topic due to its potential in technological applications. In contrast, topological semimetals show large but positive magnetoresistance, originated from the high-mobility charge carriers. Here, we show that in the highly electron-doped region, the Dirac semimetal CeSbTe demonstrates similar properties as the manganites. CeSb0.11Te1.90 hosts multiple charge density wave modulation vectors and has a complex magnetic phase diagram. We confirm that this compound is an antiferromagnetic Dirac semimetal. Despite having a metallic Fermi surface, the electronic transport properties are semiconductor-like and deviate from known theoretical models. An external magnetic field induces a semiconductor metal-like transition, which results in a colossal negative magnetoresistance. Moreover, signatures of the coupling between the charge density wave and a spin modulation are observed in resistivity. This spin modulation also produces a giant anomalous Hall response.

Evolving Devil's Staircase Magnetization from Tunable Charge Density Waves in Nonsymmorphic Dirac Semimetals.

While several magnetic topological semimetals have been discovered in recent years, their band structures are far from ideal, often obscured by trivial bands at the Fermi energy. Square-net materials with clean, linearly dispersing bands show potential to circumvent this issue. CeSbTe, a square-net material, features multiple magnetic-field-controllable topological phases. Here, it is shown that in this material, even higher degrees of tunability can be achieved by changing the electron count at the square-net motif. Increased electron filling results in structural distortion and formation of charge density waves (CDWs). The modulation wave-vector evolves continuously leading to a region of multiple discrete CDWs and a corresponding complex "Devil's staircase" magnetic ground state. A series of fractionally quantized magnetization plateaus is observed, which implies direct coupling between CDW and a collective spin-excitation. It is further shown that the CDW creates a robust idealized nonsymmorphic Dirac semimetal, thus providing access to topological systems with rich magnetism.

Band Engineering of Dirac Semimetals Using Charge Density Waves.

New developments in the field of topological matter are often driven by materials discovery, including novel topological insulators, Dirac semimetals, and Weyl semimetals. In the last few years, large efforts have been made to classify all known inorganic materials with respect to their topology. Unfortunately, a large number of topological materials suffer from non-ideal band structures. For example, topological bands are frequently convoluted with trivial ones, and band structure features of interest can appear far below the Fermi level. This leaves just a handful of materials that are intensively studied. Finding strategies to design new topological materials is a solution. Here, a new mechanism is introduced, which is based on charge density waves and non-symmorphic symmetry, to design an idealized Dirac semimetal. It is then shown experimentally that the antiferromagnetic compound GdSb0.46 Te1.48 is a nearly ideal Dirac semimetal based on the proposed mechanism, meaning that most interfering bands at the Fermi level are suppressed. Its highly unusual transport behavior points to a thus far unknown regime, in which Dirac carriers with Fermi energy very close to the node seem to gradually localize in the presence of lattice and magnetic disorder.

A pressure-induced topological phase with large Berry curvature in Pb1-x Sn x Te.

The picture of how a gap closes in a semiconductor has been radically transformed by topological concepts. Instead of the gap closing and immediately reopening, topological arguments predict that, in the absence of inversion symmetry, a metallic phase protected by Weyl nodes persists over a finite interval of the tuning parameter (for example, pressure P). The gap reappears when the Weyl nodes mutually annihilate. We report evidence that Pb1-x Sn x Te exhibits this topological metallic phase. Using pressure to tune the gap, we have tracked the nucleation of a Fermi surface droplet that rapidly grows in volume with P. In the metallic state, we observe a large Berry curvature, which dominates the Hall effect. Moreover, a giant negative magnetoresistance is observed in the insulating side of phase boundaries, in accord with ab initio calculations. The results confirm the existence of a topological metallic phase over a finite pressure interval.

Crystal growth and stoichiometry-dependent properties of the ferromagnetic Weyl semimetal ZrCo2-x Sn.

We report the growth of high quality bulk crystals, through crystallization from molten Sn flux, of the predicted ferromagnetic Weyl metal ZrCo2-x Sn with the L21 Heusler phase structure. The concentration of Co vacancies in the single crystals is found to be dependent on the initial concentration of Co in the flux. The saturation magnetization increases approximately linearly with decreasing Co deficiency and the ferromagnetic transition temperature changes significantly. p-type carrier conduction and an anomalous Hall effect are observed. The calculated electronic density of states of ZrCo2-x Sn shows a significant change in minority and majority spin state occupancies and a shift in the Fermi level with Co deficiency.

Large discrete jumps observed in the transition between Chern states in a ferromagnetic topological insulator.

A striking prediction in topological insulators is the appearance of the quantized Hall resistance when the surface states are magnetized. The surface Dirac states become gapped everywhere on the surface, but chiral edge states remain on the edges. In an applied current, the edge states produce a quantized Hall resistance that equals the Chern number C = ±1 (in natural units), even in zero magnetic field. This quantum anomalous Hall effect was observed by Chang et al. With reversal of the magnetic field, the system is trapped in a metastable state because of magnetic anisotropy. We investigate how the system escapes the metastable state at low temperatures (10 to 200 mK). When the dissipation (measured by the longitudinal resistance) is ultralow, we find that the system escapes by making a few very rapid transitions, as detected by large jumps in the Hall and longitudinal resistances. Using the field at which the initial jump occurs to estimate the escape rate, we find that raising the temperature strongly suppresses the rate. From a detailed map of the resistance versus gate voltage and temperature, we show that dissipation strongly affects the escape rate. We compare the observations with dissipative quantum tunneling predictions. In the ultralow dissipation regime, two temperature scales (T 1 ~ 70 mK and T 2 ~ 145 mK) exist, between which jumps can be observed. The jumps display a spatial correlation that extends over a large fraction of the sample.