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The correlation of topology and disorder has attracted great intention due to appropriate disorder could induce the phase transition between trivial and nontrivial topological states. While it is widely recognized that strong disorder can produce rich phase diagrams in topological nontrivial states, moderate disorder has been proposed to induce transitions into topologically nontrivial phases counter-intuitively, leading to the concept of topological Anderson insulators. This phenomenon has been theoretically explored and simulated in various systems, yet experimental realization in solid state systems has remained elusive due to challenges in controlling disorder. Here, we report the experimental observation of Chern insulator state signed by the coexistence of quantized Hall plateau and zero longitudinal resistance in monolayer MnBi$_4$Te$_7$ Hall bar device, which originally hosts a trivial insulating state with Chern number $C$ = 0 in clean limit. We demonstrate that the observed trivial to nontrivial transition in this monolayer device can be attributed to disorder, evidenced by universal conductance fluctuations. Our findings substantiate the existence of a long-sought topological Anderson Chern insulator in real materials, a unique variant of the topological Anderson insulator characterized by broken time-reversal-symmetry., Comment: 45 pages, 4 main figures, 5 extended data figures, 5 supplementary figures

In this work, we predict the emergence of a quantum spin Hall insulator (QSHI) in conventional semiconductors, specifically InAs quantum wells, driven by a built-in polarization field. We propose QSHI InAs quantum wells as a platform to engineer topological field effect devices. More precisely, we first present a novel topological logic device that operates without a topological phase transition. Subsequently, we design a high-performance topological transistor due to the presence of edge states. Our approach provides a potential framework for harnessing the unique features of QSHI in device design, paving the way for future topological devices.

Combining first-principles calculations and tight-binding Hamiltonians, we study the stack-dependent behaviour of electronic and topological properties of layered antiferromagnet MnBi$_2$Te$_4$. Lateral shift of top septuple-layer greatly modify electronic properties, and even induce topological phase transition between quantum anomalous Hall (QAH) insulators with $C=1$ and trivial magnetic insulators with $C=0$. The local energy minimum of ``incorrect" stacking order exhibits thickness-dependent topology opposite to the usual stacking order, which is attribute to relatively weakened interlayer Te-Te interaction in ``incorrect" stacking configuration. Our effective model analysis provides a comprehensive understanding of the underlying mechanisms involved, and we also propose two optical setups that can effectively differentiate between different stacking configurations. Our findings underscores the nuanced and profound influence that interlayer sliding in magnetic topological materials can have on the macroscopic quantum states, opening new avenues for the design and engineering of topological quantum materials., Comment: 7 pages, 4 figures

In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address this challenge, We introduce a robust methodology for the construction of machine learning potentials specifically tailored for moir\'e structures and present an open-source software package DPmoire designed to facilitate this process. Utilizing this package, we have developed machine learning force fields (MLFFs) for MX$_2$ (M = Mo, W; X = S, Se, Te) materials. Our approach not only streamlines the computational process but also ensures accurate replication of the detailed electronic and structural properties typically observed in density functional theory (DFT) relaxations. The MLFFs were rigorously validated against standard DFT results, confirming their efficacy in capturing the complex interplay of atomic interactions within these layered materials. This development not only enhances our ability to explore the physical properties of moir\'e systems with reduced computational overhead but also opens new avenues for the study of relaxation effects and their impact on material properties in two-dimensional layered structures., Comment: 16 pages, 19 figures

Magnetoresistance effect lays the foundation for spintronics, magnetic sensors and hard drives. The pursuit of magnetic materials with colossal magnetoresistance (CMR) and/or angular magnetoresistance (AMR) has attracted enduring research interest and extensive investigations over past decades. Here we report on the discovery of field-induced record-breaking CMR of ~ -10^14 % and AMR ~ 10^14% achieved simultaneously in an antiferromagnetic rare-earth dichalcogenide EuSe2. Such intriguing observations are attributed to strong magnetic anisotropy and magnetic-field induced antiferromagnetic to ferromagnetic transition of the localized Eu2+ spins, which in turn closes the bandgap by lifting the degeneracy of Se-5p bands near Fermi level. Our DFT calculations perfectly replicate the experimental findings based on the Brillouin function and carries transport model. The present work provides a potential simple antiferromagnetic material for achieving angle-sensitive spintronic devices., Comment: 17 pages, 4 figures

As a prototypical altermagnet, RuO$_{2}$ has been subject to many controversial reports regarding its magnetic ground state and the existence of crystal Hall effects. We obtained high-quality RuO$_{2}$ single crystal with a residual resistivity ratio (RRR = 152), and carefully measured its magnetization, longitudinal resistivity ($\rho_{xx}$) and Hall resistivity ($\rho_{yx}$) up to 35 T magnetic field. We also calculated its electronic band, Fermi surface, and conducted numerical simulations for its transport properties. It was found that no magnetic transition occurs below 400 K, and that all the transport properties are consistent with the numerical simulations results, indicating that the magnetotransport properties originate from the intrinsic electronic structures and are dominated by the Lorentz force. Particularly, no crystal Hall effects were observed in our RuO$_{2}$ samples and both magnetoresistance and Hall resistivity follow scaling behavior. These results demonstrate that RuO$_{2}$ is a typical semimetal, rather than an altermagnet., Comment: 5 pages, 4 figures

The discovery of altermagnet (AM) marks a significant advancement in magnetic materials, combining characteristics of both ferromagnetism and antiferromagnetism. In this Letter, we focus on CrSb, which has been verified to be an AM and to exhibit substantial spin splitting near the Fermi level. After successfully growing high-quality CrSb single crystals, we performed comprehensive magnetization, magnetoresistance (MR), and Hall resistivity measurements, along with the electronic structure, and Fermi surface (FS) calculations, as well as the magneto-transport property numerical simulations. An antiferromagnetic transition occurring at $T_{N}$ = 712 K was reconfirmed. It was found that both experimental MR and Hall resistivity are consistent with the numerical simulation results, and exhibit obvious scaling behavior. The nonlinear Hall resistivity is due to its multi-band structure, rather than an anomalous Hall effect (AHE). Especially, the scaling behavior in Hall resistivity is first observed within an AM material. These findings demonstrate that the magneto-transport properties in CrSb originate from the intrinsic electronic structure and are dominated by the Lorentz force., Comment: 5 pages, 4 figures

We develop a comprehensive method to construct analytical continuum models for moir\'e systems directly from first-principle calculations without any parameter fitting. The core idea of this method is to interpret the terms in the continuum model as a basis, allowing us to determine model parameters as coefficients of this basis through Gram-Schmidt orthogonalization. We apply our method to twisted MoTe$_2$ and WSe$_2$ with twist angles ranging from 2.13$^\circ$ to 3.89$^\circ$, producing continuum models that exhibit excellent agreement with both energy bands and wavefunctions obtained from first-principles calculations. We further propose a strategy to integrate out the higher-energy degrees of freedom to reduce the number of the parameters in the model without sacrificing the accuracy for low-energy bands. Our findings reveal that decreasing twist angles typically need an increasing number of harmonics in the moir\'e potentials to accurately replicate first-principles results. We provide parameter values for all derived continuum models, facilitating further robust many-body calculations. Our approach is general and applicable to any commensurate moir\'e materials accessible by first-principles calculations., Comment: 14+47 pages, 5+8 figures, 20 tables

Twisted graphene moire superlattice has been demonstrated as an exotic platform for investigating correlated states and nontrivial topology. Among the moire family, twisted double bilayer graphene (TDBG) is a tunable flat band system expected to show stacking-dependent topological properties. However, electron correlations and the band topology are usually intertwined in the flat band limit, rendering the unique topological property due to stacking still elusive. Focusing on a large-angle TDBG with weak electron correlations, here we probe the Landau level (LL) spectra in two differently stacked TDBG, i.e. ABBA- and ABAB-TDBG, to unveil their distinct topological properties. For ABBA-TDBG, we observe non-trivial topology at zero electric displacement filed, evident from both the emergence of Chern bands from half fillings and the closure of gap at CNP above a critical magnetic field. For ABAB-TDBG, by contrast, we find that the moire band is topologically trivial, supported by the absence of LLs from half fillings and the persistence of the gap at CNP above the critical magnetic fields. In addition, we also observe an evolution of the trivial-to-nontrivial topological transition at finite D fields, confirmed by the emerged Landau fans originating from quarter filling v = 1. Our result demonstrates, for the first time, the unique stacking-dependent topology in TDBG, offering a promising avenue for future investigations on topological states in correlated systems., Comment: 12 pages, 5 figures. Comments are welcome

Large language models (LLMs), such as ChatGPT, have demonstrated impressive performance in the text generation task, showing the ability to understand and respond to complex instructions. However, the performance of naive LLMs in speciffc domains is limited due to the scarcity of domain-speciffc corpora and specialized training. Moreover, training a specialized large-scale model necessitates signiffcant hardware resources, which restricts researchers from leveraging such models to drive advances. Hence, it is crucial to further improve and optimize LLMs to meet speciffc domain demands and enhance their scalability. Based on the condensed matter data center, we establish a material knowledge graph (MaterialsKG) and integrate it with literature. Using large language models and prompt learning, we develop a specialized dialogue system for topological materials called TopoChat. Compared to naive LLMs, TopoChat exhibits superior performance in structural and property querying, material recommendation, and complex relational reasoning. This system enables efffcient and precise retrieval of information and facilitates knowledge interaction, thereby encouraging the advancement on the ffeld of condensed matter materials.

As a special type of collinear antiferromagnetism (AFM), altermagnetism has garnered significant research interest recently. Altermagnets exhibit broken parity-time symmetry and zero net magnetization in real space, leading to substantial band splitting in momentum space even in the absence of spin-orbit coupling. Meanwhile, parity-time symmetry breaking always induce nontrivial band topology such as Weyl nodes. While Weyl semimetal states and nodal lines have been theoretically proposed in altermagnets, rare reports of experimental observation have been made up to this point. Using ARPES and first-principles calculations, we systematically studied the electronic structure of the room-temperature altermagnet candidate CrSb. At generic locations in momentum space, we clearly observed band spin splitting. Furthermore, we identified discrete surface Fermi arcs on the (100) cleaved side surface close to the Fermi level originating from bulk band topology. Our results imply that CrSb contains interesting nontrivial topological Weyl physics, in addition to being an excellent room temperature altermagnet., Comment: 10 pages, 4 figures

The $\rho(T)$ curve is traditionally employed to discern metallic, semiconductor, and insulating behaviors in materials, with any deviations often interpreted as indicative of phase transitions. However, does this interpretation hold under the influence of a magnetic field? Our research addresses this critical question by reevaluating the $\rho(T)$ curve in the presence of magnetic field. We uncover that metal-insulator shifts and reentrant metallic states may not indicate true phase transitions but rather originate from the scaling behavior of magnetoresistance, influenced by magnetic field and temperature through a power-law dependence. Employing advanced first-principles calculations and the Boltzmann method, we analyzed the magnetoresistance of SiP$_2$ and NbP across a range of conditions, successfully explaining not only the reentrant behavior observed in experiments but also resolving the discrepancies in magnetoresistance behavior reported by different research groups. These findings challenge the conventional use of the $\rho(T)$ curve as a straightforward indicator of phase transitions under magnetic conditions, highlighting the essential need to exclude typical magnetoresistance effects due to the Lorentz force before confirming such transitions. This novel insight reshapes our understanding of complex material properties in magnetic fields and sets a new precedent for the interpretation of transport phenomena in condensed matter physics., Comment: 3 figures, 6 pages

Topological superconductors have garnered significant attention due to their potential for realizing topological quantum computation. However, a universal computational tool based on first-principles calculations for predicting topological superconductivity has not yet been fully developed, posing substantial challenges in identifying topological superconducting materials. In this paper, we present a numerical method to characterize the superconducting spectrum and topological invariants of two-dimensional (2D) slab systems using first-principles calculations, implemented in the open-source software WannierTools. To more accurately model the superconducting proximity effect, we integrate an SC pairing decay module into the program. Our approach can be applied to classical superconductor-topological insulator (SC-TI) heterostructures, SC-semiconductor heterostructures, and intrinsic topological superconductors. The program's validity is demonstrated using the topological crystal insulator SnTe, the Rashba semiconductor InSb, and the superconductor NbSe2 as examples. We anticipate that this tool will accelerate the discovery of topological superconductor candidates.

Topological superconductivity has attracted significant attention due to its potential applications in quantum computation, but its experimental realization remains challenging. Recently, monolayer T$_{\textrm{d}}$-MoTe$_2$ was observed to exhibit gate tunable superconductivity, and its in-plane upper critical field exceeds the Pauli limit. Here, we show that an in-plane magnetic field beyond the Pauli limit can drive the superconducting monolayer T$_{\textrm{d}}$-MoTe$_2$ into a topological superconductor. The topological superconductivity arises from the interplay between the in-plane Zeeman coupling and the unique \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$. The \emph{Ising plus in-plane SOC} plays the essential role to enable the effective $p_x+ip_y$ pairing. Importantly, as the essential \emph{Ising plus in-plane SOC} in the monolayer T$_{\textrm{d}}$-MoTe$_2$ is generated by an in-plane polar field, our proposal demonstrates that applying an in-plane magnetic field to a gate tunable 2D superconductor with an in-plane polar axis is a feasible way to realize topological superconductivity., Comment: 9 pages, 4 figures, plus Supplementary Material. Comments are welcome

Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different symmetries with rich tunability. For example, in twisted monolayer-bilayer graphene (tMBG) which breaks the C2z symmetry, transport measurements reveal an asymmetric phase diagram under an out-of-plane electric field, exhibiting correlated insulating state and ferromagnetic state respectively when reversing the field direction. Revealing how the electronic structure evolves with electric field is critical for providing a better understanding of such asymmetric field-tunable properties. Here we report the experimental observation of field-tunable dichotomic electronic structure of tMBG by nanospot angle-resolved photoemission spectroscopy (NanoARPES) with operando gating. Interestingly, selective enhancement of the relative spectral weight contributions from monolayer and bilayer graphene is observed when switching the polarity of the bias voltage. Combining experimental results with theoretical calculations, the origin of such field-tunable electronic structure, resembling either tBLG or twisted double-bilayer graphene (tDBG), is attributed to the selectively enhanced contribution from different stacking graphene layers with a strong electron-hole asymmetry. Our work provides electronic structure insights for understanding the rich field-tunable physics of tMBG., Comment: 4 figures

The origin of anomalous resistivity peak and accompanied sign reversal of Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although various theoretical models have been proposed to account for these intriguing transport properties, a systematic study from first principles view is still lacking. In this work, we present a first principles calculation combined with Boltzmann transport theory to investigate the transport properties in narrow-gap semiconductors at different temperatures and doping densities within the relaxation time approximation. Regarding the sensitive temperature-dependent chemical potential and relaxation time of semiconductors, we take proper approximation to simulate these two variables, and then comprehensively study the transport properties of ZrTe$_5$ both in the absence and presence of an applied magnetic field. Without introducing topological phases and correlation interactions, we qualitatively reproduced crucial features observed in experiments, including zero-field resistivity anomaly, nonlinear Hall resistivity with sign reversal, and non-saturating magnetoresistance at high temperatures. Our calculation allows a systematic interpretation of the observed properties in terms of multi-carrier and Fermi surface geometry. Our method can be extended to other narrow-gap semiconductors and further pave the way to explore interesting and novel transport properties of this field., Comment: 12 pages, 7 figures

The Hall effect has been a fascinating topic ever since its discovery, resulting in exploration of entire family of this intriguing phenomena. As the field of topology develops and novel materials emerge endlessly over the past few decades, researchers have been passionately debating the origins of various Hall effects. Differentiating between the ordinary Hall effect and extraordinary transport properties, like the anomalous Hall effect, can be quite challenging, especially in high-conductivity materials, including those with topological origins. In this study, we conduct a systematic and comprehensive analysis of Hall effects by combining the semiclassical Boltzmann transport theory with first principles calculations within the relaxation time approximation. We first highlight some striking similarities between the ordinary Hall effect and certain anomalous Hall effects, such as nonlinear dependency on magnetic field and potential sign reversal of the Hall resistivity. We then demonstrate that the Hall resistivity can be scaled with temperature and magnetic field as well, analogue to the Kohler's rule which scales the longitudinal resistivity under the relaxation time approximation. We then apply this Kohler's rule for Hall resistivity to two representative materials: ZrSiS and PtTe$_2$ with reasonable agreement with experimental measurement. Moreover, our methodology has been proven to be applicable to the planar Hall effects of bismuth, of perfect agreements with experimental observations. Our research on the scaling behavior of Hall resistivity addresses a significant gap in this field and provides a comprehensive framework for a deeper understanding of the Hall resistance family, and thus has potential to propel the field forward and spark further investigations into the fascinating world of Hall effects., Comment: 12 pages, 4 figures

Unusual magnetotransport behaviors such as temperature dependent negative magnetoresistance(MR) and bowtie-shaped MR have puzzled us for a long time. Although several mechanisms have been proposed to explain them, the absence of comprehensive quantitative calculations has made these explanations less convincing. In our work, we introduce a methodology to study the magnetotransport behaviors in magnetic materials. This approach integrates anomalous Hall conductivity induced by Berry curvature, with a multi-band ordinary conductivity tensor, employing a combination of first-principles calculations and semi-classical Boltzmann transport theory. Our method incorporates both the temperature dependency of relaxation time and anomalous Hall conductivity, as well as the field dependency of anomalous Hall conductivity. We initially test this approach on two-band models and then apply it to a Weyl semimetal \CSS. The results, which align well with experimental observations in terms of magnetic field and temperature dependencies, demonstrate the efficacy of our approach. Additionally, we have investigated the distinct behaviors of magnetoresistance (MR) and Hall resistivities across various types of magnetic materials. This methodology provides a comprehensive and efficient means to understand the underlying mechanisms of the unusual behaviors observed in magneto-transport measurements in magnetic materials., Comment: 6 pages, 4 figures

By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or molecular-beam epitaxy. First-principles calculations show that the monolayer is a nearly zero-gap semiconductor with the modified Becke-Johnson functional. Due to the same symmetry of the band-edge states, the two-dimensional polarization $\alpha_{2D}$ would be finite as the band gap goes to zero, allowing for an EI state in the compound. Using the first-principles many-body perturbation theory, the GW plus Bethe-Salpeter equation calculation reveals that the exciton binding energy is larger than the single-particle band gap, indicating the excitonic instability. The computed phonon spectrum suggests that the monolayer is dynamically stable without lattice distortion. Our findings suggest that the Ta2Pd3Te5 monolayer is an excitonic insulator without structural distortion., Comment: 6 pages, 4 figures

The $k\cdot p$ method is significant in condensed matter physics for the compact and analytical Hamiltonian. In the presence of magnetic field, it is described by the effective Zeeman's coupling Hamiltonian with Land\'e $ g $-factors. Here, we develop an open-source package VASP2KP (including two parts: vasp2mat and mat2kp) to compute $k\cdot p$ parameters and Land\'e $g$-factors directly from the wavefunctions provided by the density functional theory (DFT) as implemented in Vienna ab initio Simulation Package (VASP). First, we develop a VASP patch vasp2mat to compute matrix representations of the generalized momentum operator $ \mathbf{\hat{\pi}}=\mathbf{\hat{p}}+\frac{1}{2mc^2}\left(\mathbf{\hat{s}}\times\nabla V(\mathbf{r})\right) $, spin operator $\mathbf{\hat{s}}$, time reversal operator $\hat{T}$ and crystalline symmetry operators $\hat{R}$ on the DFT wavefunctions. Second, we develop a python code mat2kp to obtain the unitary transformation $U$ that rotates the degenerate DFT basis towards the standard basis, and then automatically compute the $k\cdot p$ parameters and $g$-factors. The theory and the methodology behind VASP2KP are described in detail. The matrix elements of the operators are derived comprehensively and computed correctly within the projector augmented wave method. We apply this package to some materials, e.g., Bi$_2$Se$_3$, Na$_3$Bi, Te, InAs and 1H-TMD monolayers. The obtained effective model's dispersions are in good agreement with the DFT data around the specific wave vector, and the $g$-factors are consistent with experimental data. The VASP2KP package is available at https://github.com/zjwang11/VASP2KP.

The experimental discovery of fractional Chern insulators (FCIs) in rhombohedral pentalayer graphene twisted on hexagonal boron nitride (hBN) has preceded theoretical prediction. Supported by large-scale first principles relaxation calculations at the experimental twist angle of $0.77^\circ$, we obtain an accurate continuum model of $n=3,4,5,6,7$ layer rhombohedral graphene-hBN moir\'e systems. Focusing on the pentalayer case, we analytically explain the robust $|C|=0,5$ Chern numbers seen in the low-energy single-particle bands and their flattening with displacement field, making use of a minimal two-flavor continuum Hamiltonian derived from the full model. We then predict nonzero valley Chern numbers at the $\nu = -4,0$ insulators observed in experiment. Our analysis makes clear the importance of displacement field and the moir\'e potential in producing localized "heavy fermion" charge density in the top valence band, in addition to the nearly free conduction band. Lastly, we study doubly aligned devices as additional platforms for moir\'e FCIs with higher Chern number bands., Comment: Second paper in the moir\'e FCI series

Recent experiments observed fractional Chern insulators (FCI) in twisted bilayer MoTe$_2$ at zero magnetic field, yet even the single-particle model of this material is controversial, leading to unreliable predictions of the experimental phase diagram as discussed in [Yu et al., 2023]. In this light, we revisit the single-particle model of twisted bilayer MoTe$_2$. Utilizing large-scale density functional theory, we calculate the band structure of twisted AA-stacked bilayer MoTe$_2$ at various twist angles relevant to experiment. We find that a band inversion occurs near $4.41^\circ$ between the second and third bands. Our ab initio band structure is in qualitative agreement with [Wang et al., 2023], but shows important differences in the remote bands and in the $\Gamma$ valley. We incorporate two higher harmonic terms into the continuum model to capture the highest 3 valence bands per valley. We confirm that the two highest valence bands per valley have opposite Chern numbers with $|C|=1$ for small angles, and also use our model to predict a variety of Chern states in the remote bands accessible by displacement field. Finally, we perform DFT calculations and build models for the AB stacking configuration. Our work serves as a foundation for accurate determination of the correlated phases in twisted bilayer MoTe$_2$.

In this work, we propose that Majorana zero modes can be realized at the corners of the two-dimensional unconventional insulator. We demonstrate that 1T-PtSe2 is a symmetry indicator-free (SI-free) unconventional insulator, originating from orbital hybridization between Pt $d$ and Se $p_{x,y}$ states. The kind of SI-free unconventionality has no symmetry eigenvalue indication. Instead, it is diagnosed directly by the Wannier charge centers by using the one-dimensional Wilson loop method. The obstructed edge states exhibit strong anisotropy and large Rashba splitting. By introducing superconducting proximity and an external magnetic field, the Majorana corner modes can be obtained in the 1T-PtSe2 monolayer. In the end, we construct a two-Bernevig-Hughes-Zhang model with anisotropy to capture the Majorana physics.

Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the Fermi level. The computed phonon dispersions indicate the stability of the system at high temperatures, while the presence of the soft phonon mode suggests a phase transition to the charge density wave state at low temperatures. Based on the Bardeen-Cooper-Schrieffer theory and computed electron-phonon coupling, our calculations show that the superconductivity (SC) in NbSe2 is mainly attributed to the soft phonon mode due to the half filling of the empty-site band. Accordingly, the SC has been predicted in unconventional metals TaNS monolayer and 2H-TaN2 bulk with computed $T_C=$ 10 K and 26 K respectively. These results demonstrate that the unconventional metals with partial filling of the empty-site band offer an attractive platform to search for superconductors., Comment: 5 pages, 5 figures,42 references

Interest in ZrTe5 has been reinvigorated in recent years owing to its potential for hosting versatile topological electronic states and intriguing experimental discoveries. However, the mechanism of many of its unusual transport behaviors remains controversial, for example, the characteristic peak in the temperature-dependent resistivity and the anomalous Hall effect. Here, through employing a clean dry-transfer fabrication method under inert environment, we successfully obtain high-quality ZrTe5 thin devices that exhibit clear dual-gate tunability and ambipolar field effects. Such devices allow us to systematically study the resistance peak as well as the Hall effect at various doping densities and temperatures, revealing the contribution from electron-hole asymmetry and multiple-carrier transport. By comparing with theoretical calculations, we suggest a simplified semiclassical two-band model to explain the experimental observations. Our work helps to resolve the long-standing puzzles on ZrTe5 and could potentially pave the way for realizing novel topological states in the two-dimensional limit., Comment: 38 pages, 4 main + 11 supplementary figures

We thank G.P. Mikitik and Yu.V. Sharlai for contributing this note and the cordial exchange about it. First and foremost, we note that the aim of our paper is to report a methodology to diagnose topological (semi)metals using magnetic quantum oscillations. Thus far, such diagnosis has been based on the phase offset of quantum oscillations, which is extracted from a "Landau fan plot". A thorough analysis of the Onsager-Lifshitz-Roth quantization rules has shown that the famous $\pi$-phase shift can equally well arise from orbital- or spin magnetic moments in topologically trivial systems with strong spin-orbit coupling or small effective masses. Therefore, the "Landau fan plot" does not by itself constitute a proof of a topologically nontrivial Fermi surface. In the paper at hand, we report an improved analysis method that exploits the strong energy-dependence of the effective mass in linearly dispersing bands. This leads to a characteristic temperature dependence of the oscillation frequency which is a strong indicator of nontrivial topology, even for multi-band metals with complex Fermi surfaces. Three materials, Cd$_3$As$_2$, Bi$_2$O$_2$Se and LaRhIn$_5$ served as test cases for this method. Linear band dispersions were detected for Cd$_3$As$_2$, as well as the $F$ $\approx$ 7 T pocket in LaRhIn$_5$., Comment: Response to Matter arising for Nature Communications 12, 6213 (2021)

By first-principles calculations, we study the magnetic and topological properties of XYBi2Te5-family (X, Y = Mn, Ni, V, Eu) compounds. The strongly coupled double magnetic atom-layers can significantly enhance the magnetic ordering temperature while keeping the topologically nontrivial properties. Particularly, NiVBi2Te5 is found to be a magnetic Weyl semimetal in bulk and a Chern insulator in thin film with both the Curie temperature (~150 K) and full gap well above 77 K. Ni2Bi2Te5, MnNiBi2Te5, NiVBi2Te5 and NiEuBi2Te5 exhibits intrinsic dynamic axion state. Among them, MnNiBi2Te5 has a Neel temperature over 200 K and Ni2Bi2Te5 even demonstrates antiferromagnetic order above room temperature. These results indicate an approach to realize high temperature quantum anomalous Hall effect and other topological quantum effects for practical applications.

Space groups describing the symmetry of lattice structure allow the emergence of fermionic quasiparticles with various degeneracy in the band structure. Theoretical efforts have predicted many materials hosting fermions with the highest degeneracy, i.e., eightfold fermions, yet lacking experimental realization. Here, we explore the band degeneracies in TaCo$_2$Te$_2$ crystals. Through systematic experimental and theoretical analyses, we establish TaCo$_2$Te$_2$ as a nonsymmorphic crystal with negligible spin-orbit coupling (SOC) and long-range magnetic order. These critical properties guarantee the first realization of practical eightfold fermions and fourfold van Hove singularity, as directly observed by photoemission spectroscopy. TaCo$_2$Te$_2$ serves as a topological quantum critical platform, which can be tuned into various magnetic, topologically trivial, and nontrivial phases by adding strain, magnetic field, or SOC. The latter is demonstrated by our first-principles calculations, which show that enhancing SOC in TaCo$_2$Te$_2$ will promote the experimental observation of bulk hourglass fermions. Our results establish TaCo$_2$Te$_2$ as a unique platform to explore states of matter intertwining magnetism, correlation, symmetry, and band topology.

The 8-Pmmn borophene, a boron analogue of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of the distorted graphene-like sublattice. First-principles calculations show that the stacked 8-Pmmn borophene is transformed into the fused three-dimensional borophene under pressure, being accompanied by the partially bond-breaking and bond-reforming. Strikingly, the fused 8-Pmmn borophene inherits the Dirac band dispersion resulting in an unusual semimetal-semimetal transition. A simple tight-binding model derived from graphene qualitatively reveals the underlying physics due to the maximum preservation of graphene-like substructure after the phase transition, which contrasts greatly to the transformation of graphite into diamond associated with the semimetal-insulator transition., Comment: 6 pages, 4 figures

We address the intrinsic polarisation and screening of external electric field in a broad range of ordered and twisted configurations of multilayer graphene, using an ab initio approach combining density functional theory and the Wannier function formalism. We show that multilayer graphene is intrinsically polarized due to the crystal field effect, an effect that is often neglected in tight-binding models of twisted bilayer graphene and similar systems. This intrinsic polarization of the order of up to few tens of meVs has different out-of-plane alignments in ordered and twisted graphene multilayers, while the in-plane potential modulation is found to be much stronger in twisted systems. We further investigate the dielectric permittivity $\varepsilon$ in same multilayer graphene configurations at different electric field strengths. Our findings establish a deep insight into intrinsic and extrinsic polarization in graphene multilayers and provide parameters necessary for building accurate models of these systems., Comment: 8 pages, 4 figures, 1 table

Crystalline defects can modify quantum interactions in solids, causing unintuitive, even favourable, properties such as quantum Hall effect or superconducting vortex pinning. Here we present another example of this notion - an unexpected unidirectional Kondo scattering in single crystals of 2H-NbS2. This manifests as a pronounced low-temperature enhancement in the out-of-plane resistivity and thermopower below 40 K, hidden for the in-plane charge transport. The anomaly can be suppressed by the c-axis-oriented magnetic field, but is unaffected by field applied along the planes. The magnetic moments originate from layers of 1T-NbS2, which inevitably form during the growth, undergoing a charge-density-wave reconstruction with each superlattice cell (David-star-shaped cluster of Nb atoms) hosting a localised spin. Our results demonstrate the unique and highly anisotropic response of a spontaneously formed Kondo lattice heterostructure, intercalated in a layered conductor., Comment: 44 pages, including the article, 5 figures, and Supplementary Information (6 notes, 9 figures, and 1 table)

The extremely large magnetoresistance (XMR) observed in many topologically nontrivial and trivial semimetals has attracted much attention in relation to its underlying physical mechanism. In this paper, by combining the band structure and Fermi surface (FS) calculations with the Hall resistivity and de Haas-Van Alphen (dHvA) oscillation measurements, we studied the anisotropy of magnetoresistance (MR) of ReO$_3$ with a simple cubic structure, an "ordinary" nonmagnetic metal considered previously. We found that ReO$_3$ exhibits almost all the characteristics of XMR semimetals: the nearly quadratic field dependence of MR, a field-induced upturn in resistivity followed by a plateau at low temperatures, high mobilities of charge carriers. It was found that for magnetic field \emph{H} applied along the \emph{c} axis, the MR exhibits an unsaturated \emph{H}$^{1.75}$ dependence, which was argued to arise from the complete carrier compensation supported by the Hall resistivity measurements. For \emph{H} applied along the direction of 15$^\circ$ relative to the \emph{c} axis, an unsaturated \emph{H}$^{1.90}$ dependence of MR up to 9.43~$\times$~$10^3$$\%$ at 10~K and 9~T was observed, which was explained by the existence of electron open orbits extending along the $k_{x}$ direction. Two mechanisms responsible for XMR observed usually in the semimetals occur also in the simple metal ReO$_3$ due to its peculiar FS (two closed electron pockets and one open electron pocket), once again indicating that the details of FS topology are a key factor for the observed XMR in materials., Comment: 9 pages, 8 figures. arXiv admin note: text overlap with arXiv:2007.04814

In recent years, the notion of Quantum Materials has emerged as a powerful unifying concept across diverse fields of science and engineering, from condensed-matter and cold atom physics to materials science and quantum computing. Beyond traditional quantum materials such as unconventional superconductors, heavy fermions, and multiferroics, the field has significantly expanded to encompass topological quantum matter, two-dimensional materials and their van der Waals heterostructures, Moire materials, Floquet time crystals, as well as materials and devices for quantum computation with Majorana fermions. In this Roadmap collection we aim to capture a snapshot of the most recent developments in the field, and to identify outstanding challenges and emerging opportunities. The format of the Roadmap, whereby experts in each discipline share their viewpoint and articulate their vision for quantum materials, reflects the dynamic and multifaceted nature of this research area, and is meant to encourage exchanges and discussions across traditional disciplinary boundaries. It is our hope that this collective vision will contribute to sparking new fascinating questions and activities at the intersection of materials science, condensed matter physics, device engineering, and quantum information, and to shaping a clearer landscape of quantum materials science as a new frontier of interdisciplinary scientific inquiry., Comment: 93 pages, 27 figures

We formulate the chiral decomposition rules that govern the electronic structure of a broad family of twisted $N+M$ multilayer graphene configurations that combine arbitrary stacking order and a mutual twist. We show that at the magic angle in the chiral limit the low-energy bands of such systems are composed of chiral pseudospin doublets which are energetically entangled with two flat bands per valley induced by the moir\'e superlattice potential. The analytic analysis is supported by explicit numerical calculations based on realistic parameterization. We further show that applying vertical displacement fields can open up energy gaps between the pseudospin doublets and the two flat bands, such that the flat bands may carry nonzero valley Chern numbers. These results provide guidelines for the rational design of various topological and correlated states in generic twisted graphene multilayers., Comment: 6 pages, 4 figures

We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity rhoxx(T,H), Hall resistivity rhoxy(T,H) and quantum oscillations of the magnetization as a function of temperature at various magnetic fields for MoO2 with monoclinic crystal structure. The band structure calculations show that MoO2 is a nodal-line semimetal when spin-orbit coupling is ignored. It was found that a large magnetoresistance reaching 5.03x10^4% at 2 K and 9 T, its nearly quadratic field dependence and a field-induced up-turn behavior of rhoxx(T), the characteristics common for many topologically non-trivial as well as trivial semimetals, emerge also in MoO2. The observed properties are attributed to a perfect charge-carrier compensation, evidenced by both calculations relying on the Fermi surface topology and the Hall resistivity measurements. Both the observation of negative magnetoresistance for magnetic field along the current direction and the non-zero Berry phase in de Haas-van Alphen measurements indicate that pairs of Weyl points appear in MoO2, which may be due to the crystal symmetry breaking. These results highlight MoO2 as a new platform materials for studying the topological properties of oxides., Comment: 8 papges, 7 figures

We propose Landau levels as a probe for the topological character of electronic bands in two-dimensional moir\'e superlattices. We consider two configurations of twisted double bilayer graphene (TDBG) that have very similar band structures, but show different valley Chern numbers of the flat bands. These differences between the AB-AB and AB-BA configurations of TDBG clearly manifest as different Landau level sequences in the Hofstadter butterfly spectra calculated using the tight-binding model. The Landau level sequences are explained from the point of view of the distribution of orbital magnetization in momentum space that is governed by the rotational $C_2$ and time-reversal $\mathcal{T}$ symmetries. Our results can be readily extended to other twisted graphene multilayers and $h$-BN/graphene heterostructures thus establishing the Hofstadter butterfly spectra as a powerful tool for detecting the non-trivial valley band topology., Comment: 5 pages, 3 figures

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library - irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well., Comment: 21 pages, 10 figures, 6 tables; A free-access link to the published article (before Feb 28, 2021): https://authors.elsevier.com/a/1cNto2OIndhwz

Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it is unclear which mechanism is responsible in a particular sample. In this article, by the combination of band structure calculations, numerical simulations of magnetoresistance (MR), Hall resistivity and de Haas-van Alphen (dHvA) oscillation measurements, we studied the MR anisotropy of SiP$_{2}$ which is verified to be a topologically trivial, incomplete compensation semimetal. It was found that as magnetic field, $H$, is applied along the $a$ axis, the MR exhibits an unsaturated nearly linear $H$ dependence, which was argued to arise from incomplete carriers compensation. For the $H$ $\parallel$ [101] orientation, an unsaturated nearly quadratic $H$ dependence of MR up to 5.88 $\times$ 10$^{4}$$\%$ (at 1.8 K, 31.2 T) and field-induced up-turn behavior in resistivity were observed, which was suggested due to the existence of hole open orbits extending along the $k_{x}$ direction. Good agreement of the experimental results with the simulations based on the calculated Fermi surface (FS) indicates that the topology of FS plays an important role in its MR., Comment: 9 pages, 8 figures