Search SciRate

With significant advances in classifying and cataloguing topological matter, the focus of topological physics has shifted towards quantum control, particularly the creation and manipulation of topological phases of matter. Floquet engineering, the concept of tailoring a system by periodic fields, offers a powerful tool to manipulate electronic properties of condensed systems, and even to create exotic non-equilibrium topological states that are impossibly present in equilibrium scenarios. In this perspective, we give a brief review of recent progress in theoretical investigations of Floquet engineering topological states from effective models towards realistic materials. We show that light irradiation can realize various desired topological states through the introduction of symmetry breaking, such as first- and higher-order Weyl fermions, quadrupole topological insulator with periodic driving and disorder, quantum anomalous Hall effects with a tunable Chern number, as well as beyond. Moreover, based on first-principles calculations and Floquet theorem, we show several realistic material candidates proposed as potential hosts for promising Floquet topological states, facilitating their verification in experiments. We believe that our perspective on Floquet engineering of topological states will advance further studies of rich exotic light-induced phenomena in condensed matter physics.

Floquet engineering with periodic driving as a powerful tool for designing desirable topological states has been the subject of intense recent studies. Here, we present the application of Floquet engineering to investigate evolution of topological triple fermions under irradiation of circularly polarized light (CPL), a phenomenon that currently remains a mystery. By using first-principles calculations and Floquet theorem, we demonstrate that WC-type TiO and its analogues are promising candidates for Floquet engineering of triple fermions. The symmetry analysis reveals that the electric field of CPL can break the specific symmetries, such as the time-reversal symmetry and its combination of spatial symmetries, inducing a transition to a flexibly controllable Weyl semimetallic phase. The survived spatial symmetry, controlled by light, guarantees that the Weyl nodes are located along the high-symmetry line or in high-symmetry planes in momentum space. Our findings focusing on Floquet engineering in realistic materials featured by triple fermions would facilitate both theoretical and experimental interest.

We argue that a range of strong metallic electro-optic (EO) effects can be naturally realized from non-Drude dynamics of free carriers in metals. In particular, in clean metals we identify skew-scattering and a "Snap" (third-order derivative of velocity) dominating the Pockels and Kerr EO behavior of metals in the clean limit. Strikingly, we find that both Pockels and Kerr EO in metals play critical roles in metallic EO phenomena: for instance, metallic Pockels and Kerr EO effectively compete to produce a field-activated birefringence that is non-reciprocal in applied DC fields. Similarly, both contribute to sizeable field-induced modulations to transmission and reflection across a range of frequencies. We find metallic EO effects can be naturally realized in layered 2D materials such as gapped bilayer graphene producing pronounced values of EO coefficients in the terahertz -- an interesting new metallic platform for terahertz electro-optic modulation.

The interaction between light and non-trivial energy band topology allows for the precise manipulation of topological quantum states, which has attracted intensive interest in condensed matter physics. In this work, using first-principles calculations, we studied the topological transition of ferromagnetic (FM) MnBi$_2$Te$_4$ upon irradiation with circularly polarized light (CPL). We revealed that the MnBi$_2$Te$_4$ can be driven from an FM insulator to a Weyl semimetal with a minimum number of Weyl points, i.e., two Weyl points in systems without time-reversal symmetry. More importantly, in FM MnBi$_2$Te$_4$ with out-of-plane easy magnetization axis, we found that the band dispersion of the WP evolves from Type-II to Type-III and finally to Type-I when the light intensity increases. Moreover, we show that the profile of the characteristic Fermi arc of Weyl semimetal phase is sensitive to changes in light intensity, which enables efficient manipulation of the Fermi arc length of FM MnBi$_2$Te$_4$ in experiments. In addition, for FM MnBi$_2$Te$_4$ with in-plane easy magnetization axis, the system becomes a type I Weyl semimetal under CPL irradiation. With controllable band dispersion, length of Fermi arc, and minimum number of WPs, our results indicate that CPL-irradiated FM MnBi$_2$Te$_4$ is an ideal platform to study novel transport phenomena in Weyl semimetals with distinct band dispersion.

Recent studies have attracted widespread attention on magnet-superconductor hybrid systems with emergent topological superconductivity. Here, we present the Floquet engineering of realistic two-dimensional topological nodal-point superconductors that are composed of antiferromagnetic monolayers in proximity to an s-wave superconductor. We show that Floquet chiral topological superconductivity arises naturally due to light-induced breaking of the effective time-reversal symmetry. More strikingly, we find that the Floquet chiral topological superconducting phases can be flexibly controlled by irradiating elliptically polarized light, with the photon-dressed quasi-energy spectrum carrying different Chern numbers. Such optically switchable topological transition is attributed to the simultaneous creations (or annihilations) of valley pairs. Our findings provide a feasible approach for achieving the Floquet chiral topological superconductivity with flexible tunability, which would draw extensive attention in experiments.

We observe a considerable hysteresis effect of low-field microwave absorption (LFMA) in copper-substituted lead apatite. By continuously rotating samples under external magnetic field, this effect is diminished which can not be renewed by a strong magnetic field but will be spontaneously recovered after two days, indicating its glassy features and excluding possibility of any ferromagnetism. The intensity of LFMA is found to sharply decrease at around 250K, suggesting a phase transition takes place. A lattice gauge model is then employed to assign these effects to the transition between superconducting Meissner phase and vortex glass, and the slow dynamics wherein is calculated as well.

The realization of single-pair chiral fermions in Weyl systems remains challenging in topology physics, especially for the systems with higher chiral charges $C$. In this work, based on the symmetry analysis, low-energy effective model, and first-principles calculations, we identify the single-pair high-fold fermions in chiral cubic lattices. We first derive the minimal lattice model that exhibits a single pair of Weyl points with the opposite chiral charges of $C$ = $\pm{2}$. Furthermore, we show the ultralight chiral crystal P4$_3$32-type LiC$_2$ and its mirror enantiomer as high-quality candidate materials, which exhibit large energy windows to surmount the interruption of irrelevant bands. Since two enantiomers are connected by the mirror symmetry, we observe the opposite chiral charges $C$ and the reversal of the Fermi arc velocities, showing the correspondence of chirality in the momentum space and the real space. In addition, we also reveal type-II van Hove singularities on the helicoid surfaces, which may induce chirality-locked charge density waves on the crystal surface. Our work not only provides a promising platform for controlling the sign of topological charge through the structural chirality but also facilitates the exploration of electronic correlations on the surface of ultralight chiral crystals.

Based on first-principles calculations, we predict that nitrogen atoms can assemble into a single-layer double kagome lattice (DKL), which possesses the characteristics of an intrinsic direct band gap semiconductor, boasting a substantial band gap of 3.460 eV. The DKL structure results in a flat valence band with high effective mass and a conduction band with small effective mass comes from Dirac electrons. These distinctive band edges lead to a significant disparity in carrier mobilities, with electron mobility being four orders of magnitude higher than that of holes. The presence of flat band in DKL-nitrogene can be further discerned through the enhanced optical absorption and correlated effects as exemplified by hole-induced ferromagnetism. Interestingly, DKL-nitrogene exhibits inherent second-order topological states, confirmed by a non-trivial second Stiefel-Whitney number and the presence of 1D floating edge states and 0D corner states within the bulk band gap. Additionally, the robust N-N bonds and the lattice's bending structure ensure thermodynamic stability and mechanical stiffness. These attributes make it exceptionally stable for potential applications in nano-devices.

Topological superconductors are a class of unconventional superconducting materials featuring sub-gap zero-energy Majorana bound modes that hold promise as a building block for topological quantum computing. In this work, we study the realization of second-order topology that defines anomalous gapless boundary modes in a two-orbital superconductor with spin-orbital couplings. We reveal a time-reversal symmetry-breaking second-order topological superconducting phase with $d+id$-wave orbital-dependent paring without the need for the external magnetic field. Remarkably, this orbital-active $d$-wave paring gives rise to anomalous zero-energy Majorana corner modes, which is in contrast to conventional chiral $d$-wave pairing, accommodating one-dimensional Majorana edge modes. Our work not only reveals a unique mechanism of time-reversal symmetry breaking second-order topological superconductors but also bridges the gap between second-order topology and orbital-dependent pairings.

We propose an effective lattice model for the moiré structure of the twisted bilayer dice lattice. In the chiral limit, we find that there are flat bands at the zero-energy level at any twist angle besides the magic ones and these flat bands are broadened by small perturbation away from the chiral limit. The flat bands contain both bands with zero Chern number which originate from the destructive interference of the states on the dice lattice and the topological nontrivial bands at the magic angle. The existence of the flat bands can be detected from the peak-splitting structure of the optical conductance at all angles, while the transition peaks do not split and only occur at magic angles in twisted bilayer graphene.

Metal halide perovskites, a class of cost-effective semiconductor materials, are of great interest for modern and upcoming display technologies that prioritize the light-emitting diodes (LEDs) with high efficiency and excellent color purity. The prevailing approach to achieving efficient luminescence from pervoskites is enhancing exciton binding effect and confining carriers by reducing their dimensionality or grain size. However, splitting pervoskite lattice into smaller ones generates abundant boundaries in solid films and results in more surface trap states, needing exact passivation to suppress trap-assisted nonradiative losses. Here, an ions-induced heteroepitaxial growth method is employed to assembe perovskite lattices with different structures into large-sized grains to produce lattice-anchored nanocomposites for efficient LEDs with high color purity. This approach enables the nanocomposite thin films, composed of three-dimensional (3D) CsPbBr3 and its variant of zero-dimensional (0D) Cs4PbBr6, to feature significant low trap-assisted nonradiative recombination, enhanced light out-coupling with a corrugated surface, and well-balanced charge carrier transport. Based on the resultant 3D/0D perovskite nanocomposites, we demonstrate the perovskite LEDs achieving an remarkable external quantum efficiency of 31.0% at the emission peak of 521 nm with a narrow full width at half-maximum of only 18 nm. This research introduces a novel approach to the development of well-assembled nanocomposites for perovskite LEDs, demonstrating high efficiency comparable to that of state-of-the-art organic LEDs.

Xenes, two-dimensional (2D) monolayers composed of a single element, with graphene as a typical representative, have attracted widespread attention. Most of the previous Xenes, X from group-IIIA to group-VIA elements have bonding characteristics of covalent bonds. In this work, we for the first time unveil the pivotal role of a halogen bond, which is a distinctive type of bonding with interaction strength between that of a covalent bond and a van der Waals interaction, in 2D group-VIIA monolayers. Combing the ingenious non-edge-to-edge tiling theory and state-of-art ab initio method with refined local density functional M06-L, we provide a precise and effective bottom-up construction of 2D iodine monolayer sheets, iodinenes, primarily governed by halogen bonds, and successfully design a category of stable iodinenes, encompassing herringbone, Pythagorean, gyrated truncated hexagonal, i.e. diatomic-kagome, and gyrated hexagonal tiling pattern. These iodinene structures exhibit a wealth of properties, such as flat bands, nontrivial topology, and fascinating optical characteristics, offering valuable insights and guidance for future experimental investigations. Our work not only unveils the unexplored halogen bonding mechanism in 2D materials but also opens a new avenue for designing other non-covalent bonding 2D materials.

The existence of fractionally quantized topological corner states serves as a key indicator for two-dimensional second-order topological insulators (SOTIs), yet has not been experimentally observed in realistic materials. Here, based on effective model analysis and symmetry arguments, we propose a strategy for achieving SOTI phases with in-gap corner states in two dimensional systems with antiferromagnetic (AFM) order. We uncover by a minimum lattice model that the band topology originates from the interplay between intrinsic spin-orbital coupling and interlayer AFM exchange interactions. Using first principles calculations, we show that the 2D AFM SOTI phases can be realized in (MnBi$_2$Te$_4$)(Bi$_2$Te$_3$)$_{m}$ films. Moreover, we demonstrate that the nontrivial corner states are linked to rotation topological invariants under three-fold rotation symmetry $C_3$, resulting in $C_3$-symmetric SOTIs with corner charges fractionally quantized to $\frac{n}{3} \lvert e \rvert $ (mod $e$). Due to the great recent achievements in (MnBi$_2$Te$_4$)(Bi$_2$Te$_3$)$_{m}$ systems, our results providing reliable material candidates for experimentally accessible AFM higher-order band topology would draw intense attentions.

Two-dimensional checkerboard lattice, the simplest line-graph lattice, has been intensively studied as a toy model, while material design and synthesis remain elusive. Here, we report theoretical prediction and experimental realization of the checkerboard lattice in monolayer Cu$_2$N. Experimentally, monolayer Cu$_2$N can be realized in the well-known N/Cu(100) and N/Cu(111) systems that were previously mistakenly believed to be insulators. Combined angle-resolved photoemission spectroscopy measurements, first-principles calculations, and tight-binding analysis show that both systems host checkerboard-derived hole pockets near the Fermi level. In addition, monolayer Cu$_2$N has outstanding stability in air and organic solvents, which is crucial for further device applications.

The thermal transport across inorganic/organic interfaces attracts interest for both academic and industry due to its widely applications in flexible electronics etc. Here, the interfacial thermal conductance of inorganic/organic interfaces consisting of silicon and polyvinylidene fluoride is systematically investigated by molecular dynamics simulations. Interestingly, it is demonstrated that a modified silicon surface with hydroxyl groups can drastically enhance the conductance by 698%. These results are elucidated based on interfacial couplings and lattice dynamics insights. This study not only provides feasible strategies to effectively modulate the interfacial thermal conductance of inorganic/organic interfaces but also deepens the understanding of the fundamental physics underlying phonon transport across interfaces.

Topologically protected spin textures, such as skyrmions1,2 and vortices3,4, are robust against perturbations, serving as the building blocks for a range of topological devices5-9. In order to implement these topological devices, it is necessary to find ultra-small topological spin textures at room temperature, because small size implies the higher topological charge density, stronger signal of topological transport10,11 and the higher memory density or integration for topological quantum devices5-9. However, finding ultra-small topological spin textures at high temperatures is still a great challenge up to now. Here we find ultra-small topological spin textures in Fe78Si9B13 amorphous alloy. We measured a large topological Hall effect (THE) up to above room temperature, indicating the existence of highly densed and ultra-small topological spin textures in the samples. Further measurements by small-angle neutron scattering (SANS) reveal that the average size of ultra-small magnetic texture is around 1.3nm. Our Monte Carlo simulations show that such ultra-small spin texture is topologically equivalent to skyrmions, which originate from competing frustration and Dzyaloshinskii-Moriya interaction12,13 coming from amorphous structure14-17. Taking a single topological spin texture as one bit and ignoring the distance between them, we evaluated the ideal memory density of Fe78Si9B13, which reaches up to 4.44*104 gigabits (43.4 TB) per in2 and is 2 times of the value of GdRu2Si218 at 5K. More important, such high memory density can be obtained at above room temperature, which is 4 orders of magnitude larger than the value of other materials at the same temperature. These findings provide a unique candidate for magnetic memory devices with ultra-high density.

One of the great challenges facing atomically dispersed catalysts, including single-atom catalyst (SAC) and double-atom catalyst (DAC) is their ultra-low metal loading (typically less than 5 wt%), basically limiting the practical catalytic application, such as oxygen reduction reaction (ORR) crucial to hydrogen fuel cell and metal-air battery. Although some important progresses have been achieved on ultra-high-density (UHD) SACs, the reports on UHD-DACs with stable uniform dispersion is still lacking. Herein, based on the experimentally synthesized M2N6 motif (M = Sc-Zn), we theoretically demonstrated the existence of the UHD-DACs with the metal loading > 40 wt%, which were confirmed by systematic analysis of dynamic, thermal, mechanical, thermodynamic, and electrochemical stabilities. Furthermore, ORR activities of the UHD-DACs are comparable with or even better than those of the experimentally synthesized low-density (LD) counterparts, and the Fe2N6 and Co2N6 UHD-DACs locate at the peak of the activity volcano with ultra-low overpotentials of 0.31 and 0.33 V, respectively. Finally, spin magnetic moment of active center is found to be a catalytic descriptor for ORR on the DACs. Our work will stimulate the experimental exploration of the ultra-high-density DACs and provides the novel insight into the relationship between ORR activity of the DACs and their spin states.

Three-dimensional obstructed atomic insulators (OAIs) are characterized by the appearance of floating surface states (FSSs) at specific surfaces. Benefiting from this feature, our study here shows the presence of abundant surface-semimetal phases in 3D OAIs. The symmetries of obstructed Wannier charge centers ensure the degeneracy of such FSSs at high-symmetry points or invariant lines in the surface Brillouin zone. Utilizing topological quantum chemistry theory, we identify a carbon allotrope with a body-centered tetragonal structure, named bct-C20, as an ideal candidate for realizing different kinds of surface-semimetal phases. For the (001)surface of bct-C20, there are four in-gap FSSs, and these four FSSs form two kinds of surface Dirac cones, i.e., topological Dirac cones with linear dispersion and symmetry-enforced quadratic Dirac cones. The band topology of a surface Dirac cone is captured by the effective surface Hamiltonian and the emergence of hinge states. Moreover, the existence of the surface-nodal-line state is also discussed. This work reports an approach to obtain d-dimensional semimetal phases from the surface states of (d + 1)-dimensional systems, which is of great significance for the studies in revealing topological states and their practical applications in high-dimensional crystals.

Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here, we use density functional theory calculations and symmetry analyses to explore topological phonon phase transitions under uniaxial strains and their tuning effects on thermal transport in titanium monoxide (TiO). Our calculation shows that application of 10% tension significantly diminishes lattice thermal conductivity of TiO by 77% and 66% along the a and c axes, respectively, at room temperature. This suppression is found to result largely from the breaking of symmetry protected degeneracy of acoustic branches, which induces a substantial enhancement of phonon scattering phase space due to the easier fulfillment of scattering selection rules. Our study provides evidence for the importance of phononic band topology in modulating thermal conductivity and offers a promising route towards controlling solid-state heat transport.

Hydrogen, a simple and magic element, has attracted increasing attention for its effective incorporation within solids and powerful manipulation of electronic states. Here, we show that hydrogenation tackles common problems in two-dimensional borophene, e.g., stability and applicability. As a prominent example, a ladder-like boron hydride sheet, named as 2D ladder polyborane, achieves the desired outcome, enjoying the cleanest scenario with an anisotropic and tilted Dirac cone, that can be fully depicted by a minimal two-band tight-binding model. Introducing external fields, such as an electric field or a circularly-polarized light field can effectively induce distinctive massive Dirac fermions, whereupon four types of multi-field-driven topological domain walls hosting tunable chirality and valley indexes are further established. Moreover, the 2D ladder polyborane is thermodynamically stable at room temperature and supports highly switchable Dirac fermions, providing an ideal platform for realizing and exploring the various multi-field-tunable electronic states.

The bulk-boundary correspondence is a key concept in topological quantum materials. For instance, a quantum spin Hall insulator features a bulk insulating gap with gapless helical boundary states protected by the underlying Z2 topology. However, the bulk-boundary dichotomy and distinction are rarely explored in optical experiments, which can provide unique information about topological charge carriers beyond transport and electronic spectroscopy techniques. Here, we utilize mid-infrared absorption micro-spectroscopy and pump-probe micro-spectroscopy to elucidate the bulk-boundary optical responses of Bi4Br4, a recently discovered room-temperature quantum spin Hall insulator. Benefiting from the low energy of infrared photons and the high spatial resolution, we unambiguously resolve a strong absorption from the boundary states while the bulk absorption is suppressed by its insulating gap. Moreover, the boundary absorption exhibits a strong polarization anisotropy, consistent with the one-dimensional nature of the topological boundary states. Our infrared pump-probe microscopy further measures a substantially increased carrier lifetime for the boundary states, which reaches one nanosecond scale. The nanosecond lifetime is about one to two orders longer than that of most topological materials and can be attributed to the linear dispersion nature of the helical boundary states. Our findings demonstrate the optical bulk-boundary dichotomy in a topological material and provide a proof-of-principal methodology for studying topological optoelectronics.

The distinct over-tilting of band crossings in topological semimetal generates the type-I and typeII classification of Dirac/Weyl and nodal-line fermions, accompanied by the exotic electronic and magnetic transport properties. In this work, we propose a concept of hybrid nodal-chain semimetal, which is identified by the linked type-I and type-II nodal rings in the Brillouin zone. Based on first-principles calculations and swarm-intelligence structure search technique, a new ternary nitride MgCaN2 crystal is proposed as the first candidate to realize a novel 3D hybrid nodal-chain state. Remarkably, a flat band is emergent as a characteristic signature of such a hybrid nodal-chain along certain direction in the momentum space, thereby serving a platform to explore the interplay between topological semimetal state and flat band. Moreover, the underlying protection mechanism of the hybrid nodal-chain is revealed by calculating the mirror Z2 invariant and developing a k.p effective Hamiltonian. Additionally, considerable drumhead-like surface states with unique connection patterns are illustrated to identify the non-trivial band topology, which may be measured by future experiments.

Phonons play a crucial role in many properties of solid state systems, such as thermal and electrical conductivity, neutron scattering and associated effects or superconductivity. Hence, it is expected that topological phonons will also lead to rich and unconventional physics and the search of materials hosting topological phonons becomes a priority in the field. In electronic crystalline materials, a large part of the topological properties of Bloch states can be indicated by their symmetry eigenvalues in reciprocal space. This has been adapted to the high-throughput calculations of topological materials, and more than half of the stoichiometric materials on the databases are found to be topological insulators or semi-metals. Based on the existing phonon materials databases, here we have performed the first catalogue of topological phonon bands for more than ten thousand three-dimensional crystalline materials. Using topological quantum chemistry, we calculate the band representations, compatibility relations, and band topologies of each isolated set of phonon bands for the materials in the phonon databases. We have also calculated the real space invariants for all the topologically trivial bands and classified them as atomic and obstructed atomic bands. In particular, surface phonon modes (dispersion) are calculated on different cleavage planes for all the materials. Remarkably, we select more than one thousand "ideal" non-trivial phonon materials to fascinate the future experimental studies. All the data-sets obtained in the the high-throughput calculations are used to build a Topological Phonon Database.

Berry curvature and skew-scattering play central roles in determining both the linear and nonlinear anomalous Hall effects. Yet in \it PT-symmetric antiferromagnetic metals, Hall effects from either intrinsic Berry curvature mediated anomalous velocity or the conventional skew-scattering process individually vanish. Here we reveal an unexpected nonlinear Hall effect that relies on both Berry curvature and skew-scattering working in cooperation. This anomalous skew-scattering nonlinear Hall effect (ASN) is \it PT-even and dominates the low-frequency nonlinear Hall effect for \it PT-symmetric antiferromagnetic metals. Surprisingly, we find that in addition to its Hall response, ASN produces helicity dependent photocurrents, in contrast to other known \it PT-even nonlinearities in metals which are helicity blind. This characteristic enables to isolate ASN and establishes new photocurrent tools to interrogate the antiferromagnetic order of \it PT-symmetric metals.

Higher-order topological insulators (HOTIs) are described by symmetric exponentially decayed Wannier functions at some $necessary$ unoccupied Wyckoff positions and classified as obstructed atomic insulators (OAIs) in the topological quantum chemistry (TQC) theory. The boundary states in HOTIs reported so far are often fragile, manifested as strongly depending on crystalline symmetries and cleavage terminations in the disk or cylinder geometry. Here, using the TQC theory, we present an intuitive argument about the connection between the obstructed Wannier charge centers of OAIs and the emergence of robust corner states in two-dimensional systems. Based on first-principles calculations and Real Space Invariant theory, we extend the concept of OAIs to phonon systems and thereby predict that the robust corner states can be realized in the phonon spectra of $MX_3$ ($M$=Bi, Sb, As, Sc, Y; $X$=I, Br, Cl) monolayers. The phonon corner modes in different shapes of nano-disks are investigated, and their robustness facilitates the detection in experiments and further applications. This work suggests a promising avenue to explore more attractive features of higher-order band topology.

We synthesized a pure organic non-metal crystalline covalent organic framework TAPA-BTD-COF by bottom-up Schiff base chemical reaction. And this imine-based COF is stable in aerobic condition and room-temperature. We discovered that this TAPA-BTD-COF exhibited strong magneticity in 300 K generating magnetic hysteresis loop in M-H characterization and giant chimol up to 0.028. And we further conducted zero-field cooling and field-cooling measurement of M-T curves. The as-synthesized materials showed a large chi/mol up to 0.028 in 300 K and increasing to 0.037 in 4.0 K with 200 Oe measurement field. The TAPA-BTD-COF 1/chimol~T curve supported its ferrimagnetism, with an intrinsic delta temperature as -33.03 K by extrapolating the 1/chimol~T curve. From the continuously increasing slope of 1/chimol~T, we consider that this TAPA-BTD-COF belongs to ferrimagnetic other than antiferromagnetic materials. And the large chimol value 0.028 at 300 K and 0.037 at 4.0 K also supported this, since common antiferromagnetic materials possess chimol in the range of 10-5 to 10-3 as weak magnetics other than strong magnetic materials such as ferrimagnetics and ferromagnetics. Since this material is purely non-metal organic polymer, the possibility of d-block and f-block metal with unpaired-electron induced magnetism can be excluded. Besides, since the COF does not involve free-radical monomer in the processes of synthesis, we can also exclude the origin of free-radical induced magnetism. According to recent emerging flat-band strong correlated exotic electron property, this unconventional phenomenon may relate to n-type doping on the flat-band locating in the CBM, thus generating highly-localized electron with infinite effective mass and exhibiting strong correlation, which accounts for this non-trivial strong and stable ferrimagneticity at room-temperature and aerobic atmospheric conditions.

More is left to do in the field of flat bands besides proposing theoretical models. One unexplored area is the flat bands featured in the van der Waals (vdW) materials. Exploring more flat-band material candidates and moving the promising materials toward applications have been well recognized as the cornerstones for the next-generation high-efficiency devices. Here, we utilize a powerful high-throughput tool to screen desired vdW materials based on the Inorganic Crystal Structure Database. Through layers of filtration, we obtained 861 potential monolayers from 4997 vdW materials. Significantly, it is the first example to introduce flat-band electronic properties in the vdW materials and propose three families of representative flat-band materials by mapping two-dimensional (2D) flat-band lattice models. Unlike existing screening schemes, a simple, universal rule, i.e., 2D flat-band score criterion, is first proposed to efficiently identify 229 high-quality flat-band candidates, and guidance is provided to diagnose the quality of 2D flat bands. All these efforts to screen experimental available flat-band candidates will certainly motivate continuing exploration towards the realization of this class of special materials and their applications in material science.

The quasi-one-dimensional van der Waals compound Bi$_4$Br$_4$ was recently found to be a promising high-order topological insulator with exotic electronic states. In this paper, we study the electrical transport properties of Bi$_4$Br$_4$ bulk crystals. Two electron-type samples with different electron concentrations are investigated. Both samples have saturation resistivity behavior in low temperature. In the low-concentration sample, two-dimensional quantum oscillations are clearly observed in the magnetoresistance measurements, which are attributed to the band-bending-induced surface state on the (001) facet. In the high-concentration sample, the angular magnetoresistance exhibits two pairs of symmetrical sharp valleys with an angular difference close to the angle between the crystal planes (001) and (100). The additional valley can be explained by the contribution of the boundary states on the (100) facet. Besides, Hall measurements at low temperatures reveal an anomalous decrease of electron concentration with increasing temperature, which can be explained by the temperature-induced Lifshitz transition. These results shed light on the abundant surface and boundary state transport signals and the temperature-induced Lifshitz transition in Bi$_4$Br$_4$.

Surface Van Hove singularity (SVHS), defined as the surface states near the Fermi level (EF) in low-dimensional systems, triggers exciting physical phenomena distinct from bulk. We herein explore theoretically the potential role of SVHS in catalysis taking CO oxidation reaction as prototype over graphene/Ca2N (Gra/Ca2N) heterojunction and Pt2HgSe3 (001) surface. It is demonstrated that both systems with SVHS could serve as an electron bath to promote O2 adsorption and subsequent CO oxidation with low energy barriers of 0.2 ~ 0.6 eV for Gra/Ca2N and Pt2HgSe3 (001) surface. Importantly, the catalytically active sites associated with SVHS are well-defined and uniformly distributed over the whole surface plane, which is superior to the commonly adopted defect or doping strategy, and further the chemical reactivity of SVHS also can be tuned easily via adjusting its position with respect to EF. Our study demonstrates the enabling power of SVHS, and provides novel physical insights into the promising potential role of VHS in designing high-efficiency catalysts.

Topological band insulators and (semi-) metals can arise out of atomic insulators when the hopping strength between electrons increases. Such topological phases are separated from the atomic insulator by a bulk gap closing. In this work, we show that in many (magnetic) space groups, the crystals with certain Wyckoff positions and orbitals being occupied must be semimetal or metals in the atomic limit, e.g. the hopping strength between electrons is infinite weak but not vanishing, which then are termed atomic (semi-)metals (ASMs). We derive a sufficient condition for realizing ASMs in spinless and spinful systems. Remarkably, we find that increasing the hopping strength between electrons may transform an ASM into an insulator with both symmetries and electron fillings of crystal are preserved. The induced insulators inevitably are topologically non-trivial and at least are obstructed atomic insulators (OAIs) that are labeled as trivial insulator in topological quantum chemistry website. Particularly, using silicon as an example, we show ASM criterion can discover the OAIs missed by the recently proposed criterion of filling enforced OAI. Our work not only establishes an efficient way to identify and design non-trivial insulators but also predicts that the group-IV elemental semiconductors are ideal candidate materials for OAI.

Understanding the competition between superconductivity and other ordered states (such as antiferromagnetic or charge-density-wave (CDW) state) is a central issue in condensed matter physics. The recently discovered layered kagome metal AV3Sb5 (A = K, Rb, and Cs) provides us a new playground to study the interplay of superconductivity and CDW state by involving nontrivial topology of band structures. Here, we conduct high-pressure electrical transport and magnetic susceptibility measurements to study CsV3Sb5 with the highest Tc of 2.7 K in AV3Sb5 family. While the CDW transition is monotonically suppressed by pressure, superconductivity is enhanced with increasing pressure up to P1~0.7 GPa, then an unexpected suppression on superconductivity happens until pressure around 1.1 GPa, after that, Tc is enhanced with increasing pressure again. The CDW is completely suppressed at a critical pressure P2~2 GPa together with a maximum Tc of about 8 K. In contrast to a common dome-like behavior, the pressure-dependent Tc shows an unexpected double-peak behavior. The unusual suppression of Tc at P1 is concomitant with the rapidly damping of quantum oscillations, sudden enhancement of the residual resistivity and rapid decrease of magnetoresistance. Our discoveries indicate an unusual competition between superconductivity and CDW state in pressurized kagome lattice.

Topological electronic flatten bands near or at the Fermi level are a promising avenue towards unconventional superconductivity and correlated insulating states. However, the related experiments are mostly limited to the engineered materials, such as moire systems. Here we present a catalogue of all the three-dimensional stoichiometric materials with flat bands around the Fermi level that exist in nature. We consider 55,206 materials from the Inorganic Crystal Structure Database catalogued using the Topological Quantum Chemistry website which provides their structural parameters, space group (SG), band structure, density of states and topological characterization. We combine several direct signatures and properties of band flatness to a high-throughput analysis of all crystal structures. In particular, we identify materials hosting line-graph or bipartite sublattices - either in two or three dimensions - likely leading 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 it to extract a curated list of 2,379 materials, with among them 345 promising candidates, potentially hosting flat bands whose charge centers are not strongly localized on the atomic sites. We showcase five representative materials: KAg[CN]2 in SG 163 $(P\bar{3}1c)$, Pb2Sb2O7 in SG 227 $(Fd\bar{3}m)$, Rb2CaH4 in SG 139 $(I4/mmm)$, Ca2NCl in SG 166 $(R\bar{3}m)$ and WO3 in SG 221 $(Pm\bar{3}m)$. We 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 work [Calugaru et al., Nature Physics 18, 185 (2022)].

Topological Weyl semimetals have been attracting broad interest. Recently, a new type of Weyl point with topological charge of $4$, termed as charge-4 Weyl point (C-4 WP), was proposed in spinless systems. Here, we show the minimum symmetry requirement for C-4 WP is point group $T$ together with ${\cal T}$ symmetry or point group $O$. We establish a minimum tight-binding model for C-4 WP on a cubic lattice with time-reversal symmetry and without spin-orbit coupling effect. This lattice model is a two-band one, ontaining only one pair of C-4 WPs with opposite chirality around Fermi level. Based on both the low-energy effective Hamiltonian and the minimum lattice model, we investigate the electronic, optical and magnetic properties of C-4 WP. Several chirality-dependent properties are revealed, such as chiral Landau bands, quantized circular photogalvanic effect and quadruple-helicoid surface arc states. Furthermore, we predict that under symmetry breaking, various exotic topological phases can evolve out of C-4 WPs. Our work not only reveals several interesting phenomena associate to C-4 WPs, but also provides a simple and ideal lattice model of C-4 WP, which will be helpful for the subsequent study on C-4 WPs.

As a critical way to modulate thermal transport in nanostructures, phonon resonance hybridization has become an issue of great concern in the field of phonon engineering. In this work, we optimized phonon transport across graphene nanoribbon and obtained minimized thermal conductance by means of designing pillared nanostructures based on resonance hybridization. Specifically, the optimization of thermal conductance was performed by the combination of atomic Green` s function and Bayesian optimization. Interestingly, it is found that thermal conductance decreases non-monotonically with the increasing of number for pillared structure, which is severed as resonator and blocks phonon transport. Further mode-analysis and atomic Green` s function calculations revealed that the anomalous tendency originates from decreased phonon transmission in a wide frequency range. Additionally, nonequilibrium molecular dynamics simulations are performed to verify the results with the consideration of high-order phonon scattering. This finding provides novel insights into the control of phonon transport in nanostructures.

We propose a new concept of two-dimensional (2D) Dirac semiconductor which is characterized by the emergence of fourfold degenerate band crossings near the band edge and provide a generic approach to realize this novel semiconductor in the community of material science. Based on the first-principle calculations and symmetry analysis, we discover recently synthesised triple-layer (TL)-BiOS2 is such Dirac semiconductor that features Dirac cone at X/Y point, protected by nonsymmorphic symmetry. Due to sandwich-like structure, each Dirac fermion in TL-BiOS2 can be regarded as a combination of two Weyl fermions with opposite chiralities, degenerate in momentum-energy space but separated in real space. Such Dirac semiconductor carries layer-dependent helical spin textures that never been reported before. Moreover, novel topological phase transitions are flexibly achieved in TL-BiOS2: (i) an vertical electric field can drive it into Weyl semiconductor with switchable spin polarization direction, (ii) an extensive strain is able to generate ferroelectric polarization and actuate it into Weyl nodal ring around X point and into another type of four-fold degenerate point at Y point. Our work extends the Dirac fermion into semiconductor systems and provides a promising avenue to integrate spintronics and optoelectronics in topological materials.

Manipulating the spin degrees of freedom of electrons affords an excellent platform for exploring novel quantum states in condensed-matter physics and material science. Based on first-principles calculations and analysis of crystal symmetries, we propose a fully spin-polarized composite semimetal state, which is combined with the one-dimensional nodal lines and two-dimensional nodal surfaces, in the half-metal material CaFeO$_3$. In the nodal line-surface states, the Baguenaudier-like nodal lines feature six rings linked together, which are protected by the three independent symmetry operations:$\mathcal{PT}$, $\mathcal{M}_{y}$, and $\mathcal{\widetilde{M}}_{z}$. Near the Fermi level, the spin-polarized nodal surface states are guaranteed by the joint operation $\mathcal{T}\mathcal{S}_{2i}$ in the $k_{i(i=x,y,z)}=\pi$ plane. Furthermore, high-quality CaFeO$_3$ harbors ultra-clean energy dispersion, which is rather robust against strong triaxial compressional strain and correlation effect. The realization of the Weyl nodal line-surface half-metal presents great potential for spintronics applications with high speed and low power consumption.

We propose a class of nodal line semimetals that host an eight-fold degenerate double Dirac nodal line (DDNL) with negligible spin-orbit coupling. We find only 5 of the 230 space groups host the DDNL. The DDNL can be considered as a combination of two Dirac nodal lines, and has a trivial Berry phase. This leads to two possible but completely different surface states, namely, a torus surface state covering the whole surface Brillouin zone and no surface state at all. Based on first-principles calculations, we predict that the hydrogen storage material LiBH is an ideal DDNL semimetal, where the line resides at Fermi level, is relatively flat in energy, and exhibits a large linear energy range. Interestingly, both the two novel surface states of DDNL can be realized in LiBH. Further, we predict that with a magnetic field parallel to DDNL, the Landau levels of DDNL are doubly degenerate due to Kramers-like degeneracy and have a doubly degenerate zero-mode.

Tuning interfacial thermal conductance has been a key task for the thermal management of nanoelectronic devices. Here, it is studied how the interfacial thermal conductance is great influenced by modulating the mass distribution of the interlayer of one-dimensional atomic chain. By nonequilibrium Green's function and machine learning algorithm, the maximum/minimum value of thermal conductance and its corresponding mass distribution are calculated. Interestingly, the mass distribution corresponding to the maximum thermal conductance is not a simple function, such as linear and exponential distribution predicted in previous works, it is similar to a sinusoidal curve around linear distribution for larger thickness interlayer. Further, the mechanism of the abnormal results is explained by analyzing the phonon transmission spectra and density of states. The work provides deep insight into optimizing and designing interfacial thermal conductance by modulating mass distribution of interlayer atoms.

Topological flat bands, such as the band in twisted bilayer graphene, are becoming a promising platform to study topics such as correlation physics, superconductivity, and transport. In this work, we introduce a generic approach to construct two-dimensional (2D) topological quasi-flat bands from line graphs and split graphs of bipartite lattices. A line graph or split graph of a bipartite lattice exhibits a set of flat bands and a set of dispersive bands. The flat band connects to the dispersive bands through a degenerate state at some momentum. We find that, with spin-orbit coupling (SOC), the flat band becomes quasi-flat and gapped from the dispersive bands. By studying a series of specific line graphs and split graphs of bipartite lattices, we find that (i) if the flat band (without SOC) has inversion or $C_2$ symmetry and is non-degenerate, then the resulting quasi-flat band must be topologically nontrivial, and (ii) if the flat band (without SOC) is degenerate, then there exists an SOC potential such that the resulting quasi-flat band is topologically nontrivial. This generic mechanism serves as a paradigm for finding topological quasi-flat bands in 2D crystalline materials and meta-materials.

Two-dimensional topological insulator features time-reversal-invariant spin-momentum-locked one-dimensional (1D) edge states with a linear energy dispersion. However, experimental access to 1D edge states is still of great challenge and only limited to few techniques to date. Here, by using infrared absorption spectroscopy, we observed robust topologically originated edge states in a-Bi4Br4 belts with definitive signature of strong infrared absorption at belt sides and distinct anisotropy with respect to light polarizations, which is further supported by first-principles calculations. Our work demonstrates for the first time that the infrared spectroscopy can offer a power-efficient approach in experimentally probing 1D edge states of topological materials.

Monolayer AlB$_2$ is composed of two atomic layers: honeycomb borophene and triangular aluminum. In contrast with the bulk phase, monolayer AlB$_2$ is predicted to be a superconductor with a high critical temperature. Here, we demonstrate that monolayer AlB$_2$ can be synthesized on Al(111) via molecular beam epitaxy. Our theoretical calculations revealed that the monolayer AlB$_2$ hosts several Dirac cones along the $\Gamma$--M and $\Gamma$--K directions; these Dirac cones are protected by crystal symmetries and are thus resistant to external perturbations. The extraordinary electronic structure of the monolayer AlB$_2$ was confirmed via angle-resolved photoemission spectroscopy measurements. These results are likely to stimulate further research interest to explore the exotic properties arising from the interplay of Dirac fermions and superconductivity in two-dimensional materials.

Phonon engineering focuses on heat transport modulation on atomic-scale. Different from reported methods, it is shown that electric field can also modulate heat transport in ferroelectric polymers, poly(vinylidene fluoride), by both simulation and measurement. Interestingly, thermal conductivities of poly(vinylidene fluoride) array can be enhanced by a factor of 3.25 along the polarization direction by simulation. The semi-crystalline poly(vinylidene fluoride) film can be also enhanced by a factor of 1.5 which is found by both simulation and measurement. The morphology and phonon property analysis reveal that the enhancement arises from the higher inter-chain lattice order, stronger inter-chain interaction, higher phonon group velocity and suppressed phonon scattering. This study offers a new modulation strategy with quick response and without fillers.

The observation of quantized anomalous Hall conductance in the forced ferromagnetic state of MnBi2Te4 thin flakes has attracted much attentions. However, strong magnetic field is needed to fully polarize the magnetic moments due to the large antiferromagnetic interlayer exchange coupling. Here, we reported the magnetic and electrical transport properties of the magnetic van der Waals MnBi2Te4(Bi2Te3)n (n=1,2) single crystals, in which the interlayer antiferromagnetic exchange coupling is greatly suppressed with the increase of the separation layers Bi2Te3. MnBi4Te7 and MnBi6Te10 show weak antiferromagnetic transition at 12.3 and 10.5 K, respectively. The ferromagnetic hysteresis was observed at low temperature for both of the crystals, which is quite crucial for realizing the quantum anomalous Hall effect without external magnetic field. Our work indicates that MnBi2Te4(Bi2Te3)n (n=1,2) provide ideal platforms to investigate the rich topological phases with going to their 2D limits.

Weyl semimetals have been classified into type-I and type-II with respect to the geometry of their Fermi surfaces at the Weyl points. Here, we propose a new class of Weyl semimetal, whose unique Fermi surface contains two electron or two hole pockets touching at a multi-Weyl point, dubbed as type-III Weyl semimetal. Based on first-principles calculations, we first show that quasi-one-dimensional compound (TaSe4)2I is a type-III Weyl semimetal with larger chiral charges. (TaSe4)2I can support four-fold helicoidal surface states with remarkably long Fermi arcs on the (001) surface. Angle-resolved photoemission spectroscopy measurements are in agreement with the gapless nature of (TaSe4)2I at room temperature and reveal its characteristic dispersion. In addition, our calculations show that external strain could induce topological phase transitions in (TaSe4)2I among the type-III, type-II, and type-I Weyl semimetals, accompanied with the Lifshitz transitions of the Fermi surfaces. Therefore, our work first experimentally indicates (TaSe4)2I as a type-III Weyl semimetal and provides a promising platform to further investigate the novel physics of type-III Weyl fermions.

Spin waves are the low-energy excitations of magnetically ordered materials. They are key elements in the stability analysis of the ordered phase and have a wealth of technological applications. Recently, we showed that spin waves of a magnetic nanowire may carry a definite amount of orbital angular momentum components along the propagation direction. This helical, in addition to the chiral, character of the spin waves is related to the spatial modulations of the spin wave phase across the wire. It, however, remains a challenge to generate and control such modes with conventional magnetic fields. Here, we make the first proposal for a \textitmagnetic spiral phase plate by appropriately synthesizing two magnetic materials that have different speeds of spin waves. It is demonstrated with full-numerical micromagnetic simulations that despite the complicated structure of demagnetization fields, a homogeneous spin wave passing through the spiral phase plate attains the required twist and propagates further with the desired orbital angular momentum. While excitations from the ordered phase may have a twist, the magnetization itself can be twisted due to internal fields and forms what is known as a magnetic vortex. We point out the differences between both types of magnetic phenomena and discuss their possible interaction.

Coupled quantum dots (QDs), usually referred to as artificial molecules, are important not only in exploring fundamental physics of coupled quantum objects, but also in realizing advanced QD devices. However, previous studies have been limited to artificial molecules with nonrelativistic fermions. Here, we show that relativistic artificial molecules can be realized when two circular graphene QDs are coupled to each other. Using scanning tunneling microscopy (STM) and spectroscopy (STS), we observe the formation of bonding and antibonding states of the relativistic artificial molecule and directly visualize these states of the two coupled graphene QDs. The formation of the relativistic molecular states strongly alters distributions of massless Dirac fermions confined in the graphene QDs. Because of the relativistic nature of the molecular states, our experiment demonstrates that the degeneracy of different angular-momentum states in the relativistic artificial molecule can be further lifted by external magnetic fields. Then, both the bonding and antibonding states are split into two peaks.

The application of low-dimensional materials for heat dissipation requires a comprehensive understanding of the thermal transport at the cross interface, which widely exists in various composite materials and electronic devices. In this work, we proposed an analytical model, named as cross interface model (CIM), to accurately reveal the essential mechanism of the two-dimensional thermal transport at the cross interface. The applicability of CIM is validated through the comparison of the analytical results with molecular dynamics simulations for a typical cross interface of two overlapped boron nitride nanoribbons. Besides, it is figured out that the factor (\eta) has important influence on the thermal transport besides the thermal resistance inside and between the materials, which is found to be determined by two dimensionless parameters from its expression. Our investigations deepen the understanding of the thermal transport at the cross interface and also facilitate to guide the applications of low-dimensional materials in thermal management.

Single layer molybdenum disulfide (SLMoS2), a semiconductor possesses intrinsic bandgap and high electron mobility, has attracted great attention due to its unique electronic, optical, mechanical and thermal properties. Although thermal conductivity of SLMoS2 has been widely investigated recently, less studies focus on molybdenum disulfide nanotube (MoS2NT). Here, the comprehensive temperature, size and strain effect on thermal conductivity of MoS2NT are investigated. A chirality-dependent strain effect is identified in thermal conductivity of zigzag nanotube, in which the phonon group velocity can be significantly reduced by strain. Besides, results show that thermal conductivity has a ~T-1 and a ~Le̱ta relation with temperature from 200 to 400 K and length from 10 to 320 nm, respectively. This work not only provides feasible strategies to modulate the thermal conductivity of MoS2NT, but also offers useful insights into the fundamental mechanisms that govern the thermal conductivity, which can be used for the thermal management of low dimensional materials in optical, electronic and thermoelectrical devices. Introduction.

Hotspot is a ubiquitous phenomenon in microdevices/chips. In homogeneous nanoscale graphene disk with a hotspot, a graded thermal conductivity is observed previously even when the system size is fixed. However, the underlying physical mechanism is not clear. In this work, the hotspots in homogeneous 2D disk/3D ball and graphene disk are studied based on phonon Boltzmann transport equation. The mechanisms of phonon scattering are analyzed. It is found that for a system with fixed size, the graded thermal conductivity is predictable as long as there is not sufficient phonon scattering, which is independent on material properties, dimensions or system size. This work may shed light on both theoretical and experimental studies on heat dissipation of microelectronics.

Silicon Carbide (SiC) is a typical material for third-generation semiconductor. The thermal boundary resistance (TBR) of 4H-SiC/SiO2 interface, was investigated by both experimental measurements and theoretical calculations. The structure of 4H-SiC/SiO2 was characterized by using transmission electron microscopy and X-ray diffraction. The TBR is measured as 8.11*10-8 m2K/W by 3-omega method. Furthermore, the diffuse mismatch model was employed to predict the TBR of different interfaces which is in good agreement with measurements. Heat transport behavior based on phonon scattering perspective was also discussed to understand the variations of TBR across different interfaces. Besides, the intrinsic thermal conductivity of SiO2 thin films (200~1,500 nm in thickness) on 4H-SiC substrates was measured by 3 omega procedure, as 1.42 W/mK at room temperature. It is believed the presented results could provide useful insights on the thermal management and heat dissipation for SiC devices.

Berry phase and Berry curvature play a key role in the development of topology in physics and do contribute to the transport properties in solid state systems. In this paper, we report the finding of novel nonzero Hall effect in topological material ZrTe5 flakes when in-plane magnetic field is parallel and perpendicular to the current. Surprisingly, both symmetric and antisymmetric components with respect to magnetic field are detected in the in-plane Hall resistivity. Further theoretical analysis suggests that the magnetotransport properties originate from the anomalous velocity induced by Berry curvature in a tilted Weyl semimetal. Our work not only enriches the Hall family but also provides new insights into the Berry phase effect in topological materials.

Topological semimetals in ferromagnetic materials have attracted enormous attention due to the potential applications in spintronics. Using the first-principles density functional theory together with an effective lattice model, here we present a new family of topological semimetals with a fully spin-polarized nodal loop in alkaline-metal monochalcogenide $MX$ ($M$ = Li, Na, K, Rb, Cs; $X$ = S, Se, Te) monolayers. The half-metallic ferromagnetism can be established in $MX$ monolayers, in which one nodal loop formed by two crossing bands with the same spin components is found at the Fermi energy. This nodal loop half-metal survives even when considering the spin-orbit coupling owing to the symmetry protection provided by the $\mathcal{M}_{z}$ mirror plane. The quantum anomalous Hall state and Weyl-like semimetal in this system can be also achieved by rotating the spin from the out-of-plane to the in-plane direction. The $MX$ monolayers hosting rich topological phases thus offer an excellent materials platform for realizing the advanced spintronics concepts.

We numerically investigate the soliton tunnelling process in double-well potential trapped Bose-Einstein condensate. Comparing with the usual low energy few particle tunnelling process, we find that the soliton tunnelling leads to massive particle transport between two wells. The population imbalance between two wells is not evolving sinusoidally with the time as the Josephson plasma oscillation, but shows a higher density contrast square-wave pattern due to the reflections at the trapping potential boundaries. Such unusual behavior clearly demonstrates the topologically stable, localized nature of solitons that propagate in a nonlinear medium without spreading. The square-wave oscillation of soliton also provides measurable dynamics to define a qubit in cold altom system.

Based on $ab$ $initio$ calculations and low-energy effective $k{\cdot}p$ model, we propose a type of Weyl nodal point-line fermion, composed of 0D Weyl points and 1D Weyl nodal line, in ferromagnetic material Eu$_5$Bi$_3$. In the absence of spin-orbital coupling (SOC), the spin-up bands host a pair of triply degenerate points together with a unique bird-cage like node structure. In the presence of SOC with (001) magnetization, each triplet point splits into a double Weyl point and a single Weyl point accompanied by two nodal rings, forming two sets of Weyl nodal point-line fermions near the Fermi level. The novel properties of Weyl nodal point-line fermion are explored by revealing the unusual Berry curvature field and demonstrating the pinned chiral surface states with exotic Fermi arcs at different planes. Moreover, a large anomalous Hall conductivity of -260 ($\hbar$/$e$)($\Omega$cm)$^{-1}$ parallel to [001] direction is predicted. Our work offers a new perspective for exploring novel topological semimetal states with diverse band-crossing dimensions, and provides an ideal material candidate for future experimental realiztion.

This study is inspired by the recent development of "virtual material testing laboratory" in which the main equipment is a full field crystal plasticity modeling tool. Ample examples have demonstrated its applications to sheet forming operations. In those applications, the mechanical anisotropy originated from the crystallographic texture can be adequately described, such as r-values and earing. Formability is another important property in sheet metal forming, which has yet not been equipped in these virtual laboratories. Though theoretical models for formability can be dated back to 1885 due to Considère, all popular models at the moment suffer from their respective limitations. In this study, we explore the feasibility of applying full field crystal plasticity model for calculating forming limit diagram, avoiding using additional assumptions or models for determining the forming limits.

Thermal transport in nanoribbon based nanostructures is critical to advancing its applications. Wave effects of phonons can give rise to controllability of heat conduction in nanostructures beyond that by particle scattering. In this paper, by introducing pillars to form structural resonance, we systematically studied the thermal conductivity of graphene nanoribbon based phononic metamaterials (GNPM) through non-equilibrium molecular dynamical simulation. Interestingly, it is found that the thermal conductivity of GNPM is counter intuitively enhanced by isotope engineering, which is strong contrast to the common notion that isotope engineering reduces thermal conductivity.Further mode analysis and atomic Green function calculation reveal that the unexpected increasing in thermal conductivity originates from the breaking of the resonant hybridization wave effect between the resonant modes and the propagating modes induced by isotope engineering. Besides, factors including the system width and pillar height can also efficiently tune the thermal conductivity of GNPM. This abnormal mechanism provides a new dimension to manipulate phonon transport in nanoribbon based nanostructures through wave effect.

The van der Waals (vdW) interactions exist in reality universally and play an important role in physics. Here, we show the study on the mechanism of vdW interactions on phonon transport in atomic scale, which would boost developments in heat management and energy conversion. Commonly, the vdW interactions are regarded as a hindrance in phonon transport. Here, we propose that the vdW confinement will enhance phonon transport. Through molecular dynamics simulations, it shows that the vdW confinement makes more than two-fold enhancement on thermal conductivity of both polyethylene single chain and graphene nanoribbon. The quantitative analyses of morphology, local vdW potential energy and dynamical properties are carried out to reveal the underlying physical mechanism. It is found that the confined vdW potential barriers reduce the atomic thermal displacement magnitudes, thus lead to less phonon scattering and facilitate thermal transport. Our study offers a new strategy to modulate the heat transport.

Recently, the crystal symmetry-protected topological semimetals have aroused extensive interests, especially for the nonsymmorphic symmetry-protected one. We list the possible nonmagnetic topological semimetals and develop their k.p Hamiltonian in all layer groups with multiple screw axes in the absence of spin-orbital coupling. We find a novel cat's cradle-like topological semimetal phase, which looks like multiple hourglass-like band structures staggered together. Furthermore, we propose the monolayer borophene and borophane with pmmn layer group as the first material class to realize such novel semimetal phase. A pair of tilted anisotropic Dirac cones at the Fermi level is revealed in the two-dimensional boron-based materials and the low-energy effective models are given. Moreover, akin to three-dimensional Weyl semimetal, the topological property of these cat's cradle-like Dirac semimetals can be verified by the calculation of quantized Berry phase and the demonstration of flat Fermi-arc edge state connecting two Dirac points as well. Our finding that borophene and borophane are cat's cradle-like Dirac semimetals is of great interest for experiment and possible applications in the future.

Understanding phonon transport mechanisms in nanostructures is of great importance for delicately tailoring thermal properties. Combining phonon particle and wave effects through different strategies, previous studies have obtained ultra-low thermal conductivity in nanostructures. However, phonon particle and wave effects are coupled together, that is their individual contributions to phonon transport cannot be figured out. Here, we present how to quantify the particle and wave effects on phonon transport by combining Monte Carlo and atomic green function methods. We apply it to 1D silicon nanophononic metamaterial with cross-junctions, where it has been thought that the wave effect was the main modulator to block phonon transport and the particle effect was negligibly weak. Surprisingly, we find that the particle effect is quite significant as well and can contribute as much as 39% to the total thermal conductivity reduction. Moreover, the particle effect does not decrease much as the cross section area (CSA) of the structure decreases and still keeps quite strong even for CSA as small as 2.23 nm2. Further phonon transmission analysis by reducing the junction leg length also qualitatively demonstrates the strong particle effect. The results highlight the importance of mutually controlling particle and wave characteristics, and the methodologies for quantifying phonon particle and wave effect are important for phonon engineering by nanostructuring.

Based on first-principles calculation and analysis of crystal symmetries, we propose a kind of hourglass-like nodal net (HNN) semimetal in centrosymmetric Ag2BiO3 that is constructed by two hourglass-like nodal chains (HNCs) at mutually orthogonal planes in the extended Brillouin zone (BZ) when the weak spin-orbit coupling (SOC) mainly from the 6s orbital of Bi atoms is ignored. The joint point in the nodal net structure is a special double Dirac point located at the BZ corner. Different from previous HNN [Bzdusek et al., Nature 538, 75 (2016)] where the SOC and double groups nonsymmorphic symmetries are necessary, and also different from the accidental nodal net, this HNN structure is inevitably formed and guaranteed by spinless nonsymmorphic symmetries, and thus robust against any symmetry-remaining perturbations. The Fermi surface in Ag2BiO3 consisting of a torus-like electron pocket and a torus-like hole pocket may lead to unusual transport properties. A simple four-band tight-binding model is built to reproduce the HNN structure. For a semi-infinite Ag2BiO3 , the "drumhead" like surface states with nearly flat dispersions are demonstrated on (001) and (100) surfaces, respectively. If such weak SOC effect is taken into consideration, this HNN structure will be slightly broken, left a pair of hourglass-like Dirac points at the two-fold screw axis. This type of hourglass-like Dirac semimetal is symmetry-enforced and does not need band inversion anymore. Our discovery provides a new platform to study novel topological semimetal states from nonsymmorphic symmetries.

Based on first-principles calculations and symmetry analysis, we report that the three-dimensional (3D) nodal line (NL) semimetal phases can be realized in the lead dioxide family (\emph$\alpha$-PbO$_2$ and \emph$\beta$-PbO$_2$) and its derivatives. The \emph$\beta$-PbO$_2$ features two orthogonal nodal rings around the Fermi level, protected by the mirror reflection symmetry. The effective model is developed and the related parameters are given by fitting with the HSE06 band structures. The NLs mainly come from the $p$ orbitals of the light element O and are rather robust against such tiny spin-orbit coupling. The NL phase of the \emph$\alpha$-PbO$_2$ can be effectively tailored by strain, making a topological phase transition between a semiconductor phase and a NL phase. In addition, the exploration of \emph$\beta$-PbO$_2$ derivatives (i.e. \emph$\beta$-PbS$_2$ and \emph$\beta$-PbSe$_2$) and confirmation of their topological semimetallicity greatly enrich the NL semimetal family. These findings pave a route for designing topological NL semimetals and spintronic devices based on realistic PbO$_2$ family.

The conventional k.p method fails to capture the full and essential physics of many symmetry enriched multiple nodal line structures in the three dimensional Brillouin zone. Here we present a new and systematical method to construct the effective lattice model of mirror symmetry protected three-dimensional multiple nodal line semimetals, when the spin-orbit interaction is ignored. For systems with a given pair of perpendicular nodal rings, we obtain all the effective lattice models and eleven inequivalent nodal line Fermi surfaces together with their related constraints. By means of first-principles calculations, we first propose a family of real materials, beta phase of ternary nitrides X2GeN2 (X = Ca; Sr; Ba), that support one kind of these novel Fermi surfaces. Therefore, our work deepens the understanding of the nodal line structures and promotes the experimental progress of topological nodal line semimetals.

It is of keen interest to researchers understanding different approaches to confine massless Dirac fermions in graphene, which is also a central problem in making electronic devices based on graphene. Here, we studied spatial confinement, magnetic localization and their interactions on massless Dirac fermions in an angled graphene wedge formed by two linear graphene p-n boundaries with an angle 34. Using scanning tunneling microscopy, we visualized quasibound states temporarily confined in the studied graphene wedge. Large perpendicular magnetic fields condensed the massless Dirac fermions in the graphene wedge into Landau levels (LLs). The spatial confinement of the wedge affects the Landau quantization, which enables us to experimentally measure the spatial extent of the wave functions of the LLs. The magnetic fields induce a sudden and large increase in energy of the quasibound states because of a pi Berry phase jump of the massless Dirac fermions in graphene. Such a behavior is the hallmark of the Klein tunneling in graphene. Our experiment demonstrated that the angled wedge is a unique system with the critical magnetic fields for the pi Berry phase jump depending on distance from summit of the wedge.

Two-dimensional semiconducting transition metal dichalcogenides (TMDCs) like molybdenum disulfide (MoS2) are generating significant excitement due to their unique electronic, chemical, and optical properties. Covalent chemical functionalization represents a critical tool for tuning the properties of TMDCs for use in many applications. However, the chemical inertness of semiconducting TMDCs has thus far hindered the robust chemical functionalization of these materials. Previous reports have required harsh chemical treatments or converting TMDCs into metallic phases prior to covalent attachment. Here, we demonstrate the direct covalent functionalization of the basal planes of unmodified semiconducting MoS2 using aryl diazonium salts without any pretreatments. Our approach preserves the semiconducting properties of MoS2, results in covalent C-S bonds, is applicable to MoS2 derived from a range of different synthesis methods, and enables a range of different functional groups to be tethered directly to the MoS2 surface. Using density functional theory calculations including van der Waals interactions and atomic-scale scanning probe microscopy studies, we demonstrate a novel reaction mechanism in which cooperative interactions enable the functionalization to propagate along the MoS2 basal plane. The flexibility of this covalent chemistry employing the diverse aryl diazonium salt family is further exploited to tether active proteins to MoS2, suggesting future biological applications and demonstrating its use as a versatile and powerful chemical platform for enhancing the utility of semiconducting TMDCs

Ordered atomic-scale superlattices on surface hold great interest both for basic science and for potential applications in advanced technology. However, controlled fabrication of superlattices down to atomic scale has proven exceptionally challenging. Here we demonstrate the segregation-growth and self-organization of ordered S atomic superlattices confined at the interface between graphene and S-rich Cu substrates. Scanning tunneling microscope (STM) studies show that, by finely controlling the growth temperature, we obtain well-ordered S (sub)nanometer-cluster superlattice and monoatomic superlattices with various periods at the interface. These atomic superlattices are stable in atmospheric environment and robust even after high-temperature annealing (~ 350 oC). Our experiments demonstrate that the S monoatomic superlattice can drive graphene into the electronic Kekulé distortion phase when the period of the ordered S adatoms is commensurate with graphene lattice. Our results not only open a road to realize atomic-scale superlattices at interfaces, but also provide a new route to realize exotic electronic states in graphene.

Twist, as a simple and unique degree of freedom, could lead to enormous novel quantum phenomena in bilayer graphene. A small rotation angle introduces low-energy van Hove singularities (VHSs) approaching the Fermi level, which result in unusual correlated states in the bilayer graphene. It is reasonable to expect that the twist could also affect the electronic properties of few-layer graphene dramatically. However, such an issue has remained experimentally elusive. Here, by using scanning tunneling microscopy/spectroscopy (STM/STS), we systematically studied a twisted trilayer graphene (TTG) with two different small twist angles between adjacent layers. Two sets of VHSs originating from the two twist angles were observed in the TTG, indicating that the TTG could be simply regarded as a combination of two different twisted bilayer graphene. By using high-resolution STS, we observed split of the VHSs and directly imaged spatial symmetry breaking of electronic states around the VHSs. These results suggest that electron-electron interactions play an important role in affecting the electronic properties of graphene systems with low-energy VHSs.

We develop the research achievement of recent work [M. Gärttner, et.al., Phys. Rev. Letts. 113, 233002 (2014)], in which an anomalous excitation enhancement is observed in a three-level Rydberg-atom ensemble with many-body coherence. In our novel theoretical analysis, this effect is ascribed to the existence of a quasi-dark state as well as its avoided crossings to nearby Rydberg-dressed states. Moreover, we show that with an appropriate control of the optical detuning to the intermediate state, the enhancement can evoke a direct facilitation to atom-light coupling that even breaks through the conventional $\sqrt{N}$ limit of strong-blockaded ensembles. As a consequence, the intensity of the probe laser for intermediate transition can be reduced considerably, increasing the feasibility of experiments with Rydberg-dressed atoms.

Electrical tunability of spin polarization has been a focus in spintronics. Here, we report that the trigonal warping (TW) effect, together with spin-orbit coupling (SOC), can lead to two distinct magnetoelectric effects in low-dimensional systems. Taking graphene with Rashba SOC as example, we study the electronic properties and spin-resolved scattering of system. It is found that the TW effect gives rise to a terraced spin texture in low-energy bands and can render significant spin polarization in the scattering, both resulting in an efficient electric control of spin polarization. Our work unveils not only SOC but also the TW effect is important for low-dimensional spintronics.

Two-dimensional (2D) topological insulators (TIs) have attracted tremendous research interest from both theoretical and experimental fields in recent years. However, it is much less investigated in realizing node line (NL) semimetals in 2D materials.Combining first-principles calculations and $k \cdot p$ model, we find that NL phases emerge in p-CS$_2$ and p-SiS$_2$, as well as other pentagonal IVX$_2$ films, i.e. p-IVX$_2$ (IV= C, Si, Ge, Sn, Pb; X=S, Se, Te) in the absence of spin-orbital coupling (SOC). The NLs in p-IVX$_2$ form symbolic Fermi loops centered around the $\Gamma$ point and are protected by mirror reflection symmetry. As the atomic number is downward shifted, the NL semimetals are driven into 2D TIs with the large bulk gap up to 0.715 eV induced by the remarkable SOC effect.The nontrivial bulk gap can be tunable under external biaxial and uniaxial strain. Moreover, we also propose a quantum well by sandwiching p-PbTe$_2$ crystal between two NaI sheets, in which p-PbTe$_2$ still keeps its nontrivial topology with a sizable band gap ($\sim$ 0.5 eV). These findings provide a new 2D materials family for future design and fabrication of NL semimetals and TIs.