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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

We demonstrate that (001) grown Cd3As2 thin films with a superlattice-patterned gate can potentially realize the moir\'e Bernevig-Hughes-Zhang (BHZ) model. Our calculations identify the parameterization region necessary to achieve topological flat mini-bands with a C4z symmetric and a C6z symmetric potential. Additionally, we show that a spin-polarized state can serve as the minimal platform for hosting the moir\'e induced quantum anomalous Hall effect, supported by Hartree Fock interaction kernel analysis and self-consistent mean field calculations., Comment: 10 pages, 10 figures

Coulomb interactions among charge carriers that occupy an electronic flat band have a profound impact on the macroscopic properties of materials. At sufficient strength, these interactions can give rise to captivating phenomena such as quantum criticality, Mott-Hubbard states, and unconventional superconductivity. The appearance of these characteristics sensitively depends on the number of electrons occupying the flat band states. In this work, we present experimental evidence obtained from scanning tunneling microscopy measurements for a cascade of strongly correlated states appearing in the partially occupied kagome flat bands of Co$_{1-x}$Fe$_x$Sn whose filling can be controlled by the Fe-doping level $x$. At elevated temperatures ($T\geq16\,K$), we detect a nematic electronic state across a broad doping range $0.05100\,$meV) blend the states of two $3d$-orbital derived flat bands and impart a nematic order parameter. This state serves as the parent phase of a strongly correlated phase diagram: At lower temperatures $T<16\,$K, we find spectroscopic evidence for an orbital-selective Mott state enabled by the $3d$-orbital degeneracy of the Co atom. This state can only be detected in samples with ideal Fe doping ($x=0.17$) and descends into pseudogap phases upon electron and hole doping. At $T<8\,$K, the pseudogap phase evolves into another nematic low temperature state. Our observations demonstrate that the electronic ground state of a kagome flat band depends on the complex interplay between strong Coulomb repulsion, $3d$-orbital degeneracy, and flat band filling fraction at different temperatures., Comment: 13 pages, 5 figures

Multidimensional cluster states are a key resource for robust quantum communication, measurement-based quantum computing and quantum metrology. Here, we present a device capable of emitting large-scale entangled microwave photonic states in a two dimensional ladder structure. The device consists of a pair of coupled superconducting transmon qubits which are each tuneably coupled to a common output waveguide. This architecture permits entanglement between each transmon and a deterministically emitted photonic qubit. By interleaving two-qubit gates with controlled photon emission, we generate 2 x n grids of time- and frequency-multiplexed cluster states of itinerant microwave photons. We measure a signature of localizable entanglement across up to 20 photonic qubits. We expect the device architecture to be capable of generating a wide range of other tensor network states such as tree graph states, repeater states or the ground state of the toric code, and to be readily scalable to generate larger and higher dimensional states., Comment: 21 pages, 19 figures

Chern insulators are topologically non-trivial states of matter characterized by incompressible bulk and chiral edge states. Incorporating topological Chern bands with strong electronic correlations provides a versatile playground for studying emergent quantum phenomena. In this study, we resolve the correlated Chern insulators (CCIs) in magic-angle twisted bilayer graphene (MATBG) through Rydberg exciton sensing spectroscopy, and unveil their direct link with the zero-field cascade features in the electronic compressibility. The compressibility minima in the cascade are found to deviate substantially from nearby integer fillings (by $\Delta\nu$) and coincide with the onsets of CCIs in doping densities, yielding a quasi-universal relation $B_c$=$\Phi_0\Delta\nu/C$ (onset magnetic field $B_c$, magnetic flux quantum $\Phi_0$ and Chern number $C$). We suggest these onsets lie on the intersection where the integer filling of localized "f-orbitals" and Chern bands are simultaneously reached. Our findings update the field-dependent phase diagram of MATBG and directly support the topological heavy fermion model., Comment: 24 pages, 4 figures, supplementary material

We investigate the electrical transport properties of the mini-valley polarized state proposed recently in slightly doped Bernal Bilayer Graphene (BLG) in large electric displacement fields. By minimizing the Hartree-Fock energy functional, we first confirm the appearance of mini-valley polarized phase. At the low carrier doping regime, the 1-pocket state will be stabilized where only one of the trigonal-wrapping-induced Fermi pockets near the atomic-valley center is filled. Then we study the electrical transport of the 1-pocket state by solving the Boltzmann equation. We find that the valley polarization could be easily flopped by an in-plane electrical field, which will lead to hysteresis loop in the direct current (DC) $I-V$ curves. Such irreversible current responses in the DC limit will directly induce strong nonlinear and nonreciprocal alternating current (AC) responses, which has been already observed in the recent experiments on BLG.

Electron-phonon coupling in magic-angle twisted bilayer graphene is an important but difficult topic. We propose a scheme to simplify and understand this problem. Weighted by the coupling strength with the low-energy heavy electrons ($f$ orbitals), several moir\'{e} optical phonons are singled out which strongly couple to the flat bands. These modes have localized envelopes in the moir\'{e} scale, while in the atomic scale they inherit the monolayer oscillations like the Kekul\'{e} pattern. They flip the flavor of $f$ orbitals, helping stabilize some symmetry-breaking orders. Such electron-phonon couplings are incorporated into an effective extended Holstein model, where both phonons and electrons are written as moir\'{e} scale basis. We hope this model will inspire some insights guiding further studies about the superconductivity and other correlated effects in this system.

We study the exciton condensation in the heterostructures where the electron layer and hole layer formed by gapped chiral Fermion (GCF) systems are separately gated. High-angular momentum such as p- and d-wave like excitonic pairing may emerge when the gap of the GCF systems is small compared to the Fermi energy, and the chiral winding number of the electrons and holes are the same. This is a result of the non-trivial band geometry and can be linked to the Berry curvature when projected onto the Fermi surface. In realistic systems, we propose that staggered graphene and magnetic topological surface states are promising candidates for realizing p-wave exciton superfluid, and anomalous Hall conductivity can be used as a signature in experiments.

We study the quantum oscillations of inter-layer capacitance in an excitonic insulating electron-hole double layer with the Hartree Fock mean-field theory. Such oscillations could be simply understood from the physical picture ``exciton formed by electron/hole Landau levels'', where the direct gap between the electron-hole Landau levels will oscillate with exciton chemical potential and the inverse of the magnetic field. We also find that the excitonic order parameters can be destroyed by a strong magnetic field. At this time, the system becomes two independent quantum Hall liquids and the inter-layer capacitance oscillates to zero at zero temperature., Comment: 9 pages, 5 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

In this article, we investigate periodically driven open quantum systems within the framework of Floquet-Lindblad master equations. Specifically, we discuss Lindblad master equations in the presence of a coherent, time-periodic driving and establish their general spectral features. We also clarify the notions of transient and non-decaying solutions from this spectral perspective, and then prove that any physical system described by a Floquet-Lindblad equation must have at least one \textit{physical} non-equilibrium steady state (NESS), corresponding to an eigenoperator of the Floquet-Lindblad evolution superoperator $\mathcal{U}_F$ with unit eigenvalue. Since the Floquet-Lindblad formalism encapsulates the entire information regarding the NESS, it in principle enables us to obtain non-linear effects to all orders at once. The Floquet-Lindblad formalism thus provides a powerful tool for studying driven-dissipative solid-state systems, which we illustrate by deriving the nonlinear optical response of a simple two-band model of an insulating solid and comparing it with prior results established through Keldysh techniques., Comment: 19 pages, 2 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.

Revealing the role of Coulomb interaction in topological semimetals with Dirac/Weyl-like band dispersion shapes a new frontier in condensed matter physics. Topological node-line semimetals (TNLSMs), anticipated as a fertile ground for exploring electronic correlation effects due to the anisotropy associated with their node-line structure, have recently attracted considerable attention. In this study, we report an experimental observation for correlation effects in TNLSMs realized by black phosphorus (BP) under hydrostatic pressure. By performing a combination of nuclear magnetic resonance measurements and band calculations on compressed BP, a magnetic-field-induced electronic instability of Weyl-like fermions is identified under an external magnetic field parallel to the so-called nodal ring in the reciprocal space. Anomalous spin fluctuations serving as the fingerprint of electronic instability are observed at low temperatures, and they are observed to maximize at approximately 1.0 GPa. This study presents compressed BP as a realistic material platform for exploring the rich physics in strongly coupled Weyl-like fermions., Comment: 10 pages, 4 figures

We predict two topological phase transitions for cadmium arsenide (\ce{Cd3As2}) thin films under in-plane magnetic field, taking advantage of a four-band $k\cdot p$ model and effective $g$ factors calculated from first principles. Film thickness, growth direction and in-plane Zeeman coupling strength can all serve as control parameters to drive these phase transitions. For (001) oriented \ce{Cd3As2} thin films, a two dimensional Weyl semimetal phase protected by $C_{2z}\mathcal{T}$ symmetry can be realized using an in-plane magnetic field, which has recently been reported in our companion paper. We then put forth two pathways to achieve in-plane anomalous Hall effects (IPAHE). By either introducing a trigonal warping term or altering the growth orientation, the emergent $C_{2z} \mathcal{T}$ symmetry can be broken. Consequently, in the clean limit and at low temperatures, quantized Hall plateaus induced by in-plane Zeeman fields become observable., Comment: Fix several typos and update references

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.

We report a topological phase transition in quantum-confined cadmium arsenide (Cd3As2) thin films under an in-plane Zeeman field when the Fermi level is tuned into the topological gap via an electric field. Symmetry considerations in this case predict the appearance of a two-dimensional Weyl semimetal (2D WSM), with a pair of Weyl nodes of opposite chirality at charge neutrality that are protected by space-time inversion (C2T) symmetry. We show that the 2D WSM phase displays unique transport signatures, including saturated resistivities on the order of h/e^2 that persist over a range of in-plane magnetic fields. Moreover, applying a small out-of-plane magnetic field, while keeping the in-plane field within the stability range of the 2D WSM phase, gives rise to a well-developed odd integer quantum Hall effect, characteristic of degenerate, massive Weyl fermions. A minimal four-band k.p model of Cd3As2, which incorporates first-principles effective g factors, qualitatively explains our findings., Comment: Accepted for publication in Physical Review Letters

The ground states of twisted bilayer graphene (TBG) at chiral and flat-band limit with integer fillings are known from exact solutions, while their dynamical and thermodynamical properties are revealed by unbiased quantum Monte Carlo (QMC) simulations. However, to elucidate experimental observations of correlated metallic, insulating and superconducting states and their transitions, investigations on realistic, or non-chiral cases are vital. Here we employ momentum-space QMC method to investigate the evolution of correlated states in magic-angle TBG away from chiral limit at charge neutrality with polarized spin/valley, which approximates to an experimental case with filling factor $\nu=-3$. We find that the ground state evolves from quantum anomalous Hall insulator into an intriguing correlated semimetallic state possessing heavy-fermion features as AA hopping strength reaches experimental values. Such a state resembles the recently proposed heavy-fermion representations with localized electrons residing at AA stacking regions and delocalized electrons itinerating via AB/BA stacking regions. The spectral signatures of the localized and itinerant electrons in the heavy-fermion semimetal phase are revealed, with the connection to experimental results being discussed., Comment: 11 pages, 12 figures with appendixes

Quantum spin-hall insulator (QSHI) processes nontrivial topology. We notice that the electronic structures of some particular QSHIs are favorable for realization of excitonic insulators (EIs). Using first-principles many-body perturbation theory ($GW$+BSE) and $k \cdot p$ model, we show that high-temperature ($T$) topological EIs with unlike spin can exist in such QSHIs with non-vanishing band gaps, e.g. 2D AsO and $\text{Mo}_2\text{Ti}\text{C}_2\text{O}_2$. Spin-triplet type EI phase induced by strong electron-hole interaction preserves time-reversal symmetry and the topological characteristics. A novel optical selection rule exists, upon going through the phase transition from the normal QSHIs to the topological EIs, absorption spectroscopy shows pronounced $T$-dependent changes, providing guidance for future experimental detections. The demonstrated coupling between EIs and topology also means that rich physics exists in such materials which retain such interdisciplinary features.

The unusual properties of superconductivity in magic-angle twisted bilayer graphene (MATBG) have sparked enormous research interest. However, despite the dedication of intensive experimental efforts and the proposal of several possible pairing mechanisms, the origin of its superconductivity remains elusive. Here, using angle-resolved photoemission spectroscopy with micrometer spatial resolution, we discover replicas of the flat bands in superconducting MATBG unaligned with its hexagonal boron nitride (hBN) substrate, which are absent in non-superconducting MATBG aligned with the hBN substrate. Crucially, the replicas are evenly spaced in energy, separated by 150 +- 15 meV, signalling the strong coupling of electrons in MATBG to a bosonic mode of this energy. By comparing our observations to simulations, the formation of replicas is attributed to the presence of strong inter-valley electron-phonon coupling to a K-point phonon mode. In total, the observation of these replica flat bands and the corresponding phonon mode in MATBG could provide important information for understanding the origin and the unusual properties of its superconducting phase., Comment: 17 pages, 4 figures

In this paper, we propose a new electrical breakdown mechanism for exciton insulators in the BCS limit, which differs fundamentally from the Zener breakdown mechanism observed in traditional band insulators. Our new mechanism results from the instability of the many-body ground state for exciton condensation, caused by the strong competition between the polarization and condensation energies in the presence of an electric field. We refer to this mechanism as ``many-body breakdown''. To investigate this new mechanism, we propose a BCS-type trial wave function under finite electric fields and use it to study the many-body breakdown numerically. Our results reveal two different types of electric breakdown behavior. If the system size is larger than a critical value, the Zener tunneling process is first turned on when an electrical field is applied, but the excitonic gap remains until the field strength reaches the critical value of the many-body breakdown, after which the excitonic gap disappears and the system becomes a highly conductive metallic state. However, if the system size is much smaller than the critical value, the intermediate tunneling phase disappears since the many-body breakdown happens before the onset of Zener tunneling. The sudden disappearance of the local gap leads to an ``off-on'' feature in the current-voltage ($I-V$) curve, providing a straightforward way to distinguish excitonic insulators from normal insulators., Comment: 14 pages, 7 figures

Abstract: We report on emergence of an abnormal electronic polarization in twisted double bilayer WSe2 in antiparallel interface stacking geometry, where local centrosymmetry of atomic registries at the twist interface does not favor the spontaneous electronic polarizations as recently observed in the parallel interface stacking geometry. The unconventional ferroelectric behaviors probed by electronic transport measurement occur at half filling insulating states at 1.5 K and gradually disappear at about 40 K. Single band Hubbard model based on the triangular moir\'e lattice and the interlayer charge transfer controlled by insulating phase transition are proposed to interpret the formation of electronic polarization states near half filling in twisted WSe2 devices. Our work highlights the prominent role of many-body electronic interaction in fostering novel quantum states in moir\'e-structured systems.

We propose a highly efficient and accurate numerical scheme named Truncated Atomic Plane Wave (TAPW) method to determine the subband structure of Twisted Bilayer Graphene (TBG) inspired by BM model. Our method utilizes real space information of carbon atoms in the moir\'e unit cell and projects the full tight binding Hamiltonian into a much smaller subspace using atomic plane waves. We present accurate electronic band structures of TBG in a wide range of twist angles together with detailed moir\'e potential and screened Coulomb interaction at the first magic angle using our new method. Furthermore, we generalize our formalism to solve the problem of low frequency moir\'e phonons in TBG.

We construct a heavy fermion representation for twisted bilayer graphene (TBG) systems. Two local orbitals (per spin/valley) are analytically found, which are exactly the maximally localized zero modes of the continuum Hamiltonian near the AA-stacking center. They have similar properties to the Wannier functions in [arXiv:2111.05865v2], but also have a clear interpretation as the zeroth pseudo Landau levels (ZLL) of Dirac fermions under the uniform strain field created by twisting [arXiv:1810.03103v3]. The electronic states of TBG can be viewed as the hybridization between these ZLL orbitals and other itinerant states which can be obtained following the standard procedure of orthogonalized plane wave method. The "heavy fermion" model for TBG separates the strongly correlated components from the itinerant components and provides a solid base for the comprehensive understanding of the exotic physics in TBG.

The quadratic band crossing points (QBCPs) at Fermi level in two-dimension have been proposed to be unstable under electron-electron interaction. The possible interaction driven states include quantum anomalous Hall (QAH) state and various nematic ordered states. In this work, motivated by the discovery of ferromagnetic van der Waals layered metal-organic framework CrCl$_2$(pyrazine)$_2$, we theoretically propose that the single layer of CrCl$_2$(pyrazine)$_2$ might realize one or some of these interaction driven states based on the QBCP protected by $C_4$ symmetry. By introducing the short-range density-density type repulsion interactions into this system, we have found the phase diagram depending on different interaction range and strength. The exotic phases include the staggered chiral flux state manifesting QAH effect, the site-nematic insulator and the site-nematic Dirac semimetal state. The QAH state is robust against perturbations breaking the QBCP but it is weakened by increasing temperature. The metal-organic framework is tunable by changing the transition-metal elements, which might improve the gap size and stability of this interaction induced QAH state.

Chevrel phase materials form a family of ternary molybdenum chalcogenides with a general chemical formula $A_x{\rm Mo}_6X_8$ ($A$ = metal elements, $X$ = chalcogen). The variety of $A$ atoms makes a large number of family members and leads to many tunable physical properties, such as the superconductivity, thermoelectricity and the ionic conductivity. In this work, we have further found various nontrivial band topological states in these materials by using first-principle calculations. The compounds having time-reversal symmetry, such as ${\rm BaMo}_6{\rm S}_8$, ${\rm SrMo}_6{\rm S}_8$, and ${\rm Mo}_6{\rm S}_8$, are topological insulators in both of the $R\bar{3}$ and $P\bar{1}$ phases, whereas ${\rm EuMo}_6{\rm S}_8$ within ferromagnetic state, it is an axion insulator in the $R\bar{3}$ phase and a trivial one in the $P\bar{1}$ phase. This indicates that the change of $A$ ions can modify the chemical potential, lattice distortion, and magnetic orders, which offers a unique way to influence the topological states and other properties. We hope this work can stimulate further studies of Chevrel phase materials to find more intriguing phenomena, such as topological superconducting states and Majorana modes.

In the present paper, we have discussed a new type of spontaneous symmetry breaking phases caused by the softening of the transverse acoustic phonon modes through the electron phonon coupling. These new phases include the shear density wave and self-twisting wave, which are caused by the softening of linearly and circularly polarized acoustic phonon modes, respectively. We propose that two of the topological semimetal systems in the quantum limit, where the electrons only occupy the lowest Landau bands under external magnetic field, will be the perfect systems to realize these new phases. Exotic physical effects will be induced in these new phases, including the 3D quantum Hall effect, chiral standing acoustic wave, magneto-acoustic effects and chiral phonon correction to Einstein-de Hass effect.

In this paper we propose that, quantized and nearly half-quantized intrinsic anomalous Hall effect can be induced by in-plane external magnetic field through the Zeeman coupling in non-magnetic 2D systems with sizeable spin-orbital coupling but without two-fold rotational symmetry. An analytical result is derived for 2D electron gas model with $C_{3v}$ symmetry. Based on the $\boldsymbol{k\cdot p}$ Hamiltonian derived from first principle calculations, we find that quantized and nearly half-quantized conductance can be observed in $\mathrm{Sb_2Te_3}$ thin film in the clean limit with strong in-plane magnetic field $B>20\ \mathrm{T}$ and low temperature $T<100\ \mathrm{mK}$., Comment: 11 pages, 4 figures

This article contains a digest of the theory of electromagnetism and a review of the transformation between inertial frames, especially under low speed limits. The covariant nature of the Maxwell's equations is explained using the conventional language. We show that even under low speed limits, the relativistic effects should not be neglected to get a self-consistent theory of the electromagnetic fields, unless the intrinsic dynamics of these fields has been omitted completely. The quasi-static limits, where the relativistic effects can be partly neglected are also reviewed, to clarify some common misunderstandings and imprecise use of the theory in presence of moving media and other related situations. The discussion presented in this paper provide a clear view of why classical electromagnetic theory is relativistic in its essence., Comment: 8+10 pages

The interplay between magnetism and the topology of electronic band structure may generate new exotic quantum states. Here we report on a new type of quantum oscillations in the temperature dependent electrical resistivity and specific heat at a constant magnetic field in a polar magnetic Weyl semimetal (WSM) NdAlSi. These novel quantum phenomena arise from the destructive interference between quantum oscillations from the spin-split Fermi surfaces due to the strong Weyl fermions-4f electrons exchange interaction combined with Rashba-Dresselhaus (RD) and Zeeman effects. Our findings pave a way to explore unprecedented quantum phenomena in 4f-electron based magnetic semimetals., Comment: In this version,there are 16 pages, 4 figures in main manuscript

The geometric phase (Berry phase) of an electronic wave function is the fundamental basis of the topological properties in solids. Modulating band structure provides a tuning knob for the Berry phase, and in the extreme case drives a topological phase transition. Despite the significant developments in topological materials study, it remains a challenge to tune between different topological phases while tracing the impact of the Berry phase on quantum charge transport, in the same material. Here we report both in a magnetotransport study of ZrTe5. By tuning the band structure with uniaxial strain, we directly map a weak- to strong- topological phase transition through a gapless Dirac semimetal phase via quantum oscillations. Moreover, we demonstrate the impact of the strain-tunable spin-dependent Berry phase on the Zeeman effect through the amplitude of the quantum oscillations. We show that such a spin-dependent Berry phase, largely neglected in solid-state systems, is critical in modeling quantum oscillations in Dirac bands in topological materials.

In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and extensions by Lanata et al. [Phys. Rev. B 85, 035133 (2012)], the ground state is variationally determined through optimizing the total energy with respect to the variational single particle density matrix (n0), which is called "outer loop". In the corresponding "inner loop" where n0 is fixed, the non-interacting wave function and the parameters contained in the Gutzwiller projector are determined by a two-step iterative approach. All derivatives of the implementation process have been analytically derived, which allows us to apply some advanced minimization or root-searching algorithms for both the inner and outer loops leading to the highly efficient convergence. In addition, an atomic diagonalization method taking the point group symmetry into account has been developed for the customized design of the Gutzwiller projector, making it convenient to explore many interesting orders at a lower cost of computation. As benchmarks, several different types of correlated models have been studied utilizing the proposed method, which are in perfect agreement with the previous results by DMFT and multi-orbital slave-boson mean field method. Compared with the linear mixing method, the newton method with analytical derivatives shows much faster convergence for the inner loop. As for the outer loop, the minimization using analytical derivatives also shows much better stability and efficiency compared with that using numerical derivatives., Comment: 19 pages, 7 figures and 2 table, includes appendixes

Spin chains have long been considered an effective medium for long-range interactions, entanglement generation, and quantum state transfer. In this work, we explore the properties of a spin chain implemented with superconducting flux circuits, designed to act as a connectivity medium between two superconducting qubits. The susceptibility of the chain is probed and shown to support long-range, cross chain correlations. In addition, interactions between the two end qubits, mediated by the coupler chain, are demonstrated. This work has direct applicability in near term quantum annealing processors as a means of generating long-range, coherent coupling between qubits., Comment: 25 pages, 14 figures

For two decades, two-dimensional carbon species, including graphene, have been the core of research in pursuing next-generation logic applications beyond the silicon technology. Yet the opening of a gap in a controllable range of doping, whilst keeping high conductance outside of this gapped state, has remained a grand challenge in them thus far. Here we show that, by bringing Bernal-stacked bilayer graphene in contact with an anti-ferromagnetic insulator CrOCl, a strong insulating behavior is observed in a wide range of positive total electron doping $n_\mathrm{tot}$ and effective displacement field $D_\mathrm{eff}$ at low temperatures. Transport measurements further prove that such an insulating phase can be well described by the picture of an inter-layer excitonic state in bilayer graphene owing to electron-hole interactions. The consequential over 1 $\mathrm{G\Omega}$ excitonic insulator can be readily killed by tuning $D_\mathrm{eff}$ and/or $n_\mathrm{tot}$, and the system recovers to a high mobility graphene with a sheet resistance of less than 100 $\mathrm{\Omega}$. It thus yields transistors with "ON-OFF" ratios reaching 10$^{7}$, and a CMOS-like graphene logic inverter is demonstrated. Our findings of the robust insulating phase in bilayer graphene may be a leap forward to fertilize the future carbon computing., Comment: 10 pages, 4 figures

In a typical quantum annealing protocol, the system starts with a transverse field Hamiltonian which is gradually turned off and replaced by a longitudinal Ising Hamiltonian. The ground state of the Ising Hamiltonian encodes the solution to the computational problem of interest, and the state overlap with this ground state gives the success probability of the annealing protocol. The form of the annealing schedule can have a significant impact on the ground state overlap at the end of the anneal, so precise control over these annealing schedules can be a powerful tool for increasing success probabilities of annealing protocols. Here we show how superconducting circuits, in particular capacitively shunted flux qubits (CSFQs), can be used to construct quantum annealing systems by providing tools for mapping circuit flux biases to Pauli coefficients. We use this mapping to find customized annealing schedules: appropriate circuit control biases that yield a desired annealing schedule, while accounting for the physical limitations of the circuitry. We then provide examples and proposals that utilize this capability to improve quantum annealing performance., Comment: v2 published version

We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for ground state is performed with $O(N)$ Krylov subspace method implemented in OpenMX. Secondly, the crystal momentum dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tuning two key parameters, the cutoff radius for electron hopping interaction and the dimension of Krylov subspace, we obtained the band structures for both rigid and corrugated twisted bilayer graphene structures at the first magic angle ($\theta=1.08^\circ$) and other three larger ones with satisfied accuracy on affordable costs. The band structures are in good agreement with those from tight binding models, continuum models, plane-wave pseudo-potential based $ab~initio$ calculations, and the experimental observations. This efficient two-step method is to play a crucial role in other twisted two-dimensional materials, where the band structures are much more complex than graphene and the effective model is hard to be constructed.

We theoretically study the correlated insulator states, quantum anomalous Hall (QAH) states, and field-induced topological transitions between different correlated states in twisted multilayer graphene systems. Taking twisted bilayer-monolayer graphene and twisted double-bilayer graphene as examples, we show that both systems stay in spin polarized, $C_{3z}$-broken insulator states with zero Chern number at 1/2 filling of the flat bands under finite displacement fields. In some cases these spin polarized, nematic insulator states are in the quantum valley Hall phase by virtue of the nontrivial band topology of the systems. The spin polarized insulator state is quasi-degenerate with the valley polarized state if only the dominant intra-valley Coulomb interaction is included. Such quasi-degeneracy can be split by atomic on-site interactions such that the spin polarized, nematic state become the unique ground state. Such a scenario applies to various twisted multilayer graphene systems at 1/2 filling, thus can be considered as a universal mechanism. Moreover, under vertical magnetic fields, the orbital Zeeman splittings and the field-induced change of charge density in twisted multilayer graphene systems would compete with the atomic Hubbard interactions, which can drive transitions from spin polarized zero-Chern-number states to valley-polarized QAH states with small onset magnetic fields., Comment: 5+19 pages

The discovery of graphene has spurred vigorous investigation of 2D materials, revealing a wide range of extraordinary properties and functionalities. 2D heterostructural materials have recently been fabricated by assembling isolated planes layer-by-layer in a desired sequence. Unusual properties and novel physical phenomena have been unveiled in such layered heterostructures. For example, Hofstadter's butterfly, an intriguing pattern of the energy states of Bloch electrons, was predicted several decades ago to be observable only under unfeasibly strong magnetic fields in conventional materials. But it has been observed recently under current experimental conditions in graphene/BN layered heterostructures, one of the outstanding new kinds of 2D materials. Moreover, another amazing physics phenomenon, Majorana fermions was predicted to exist in heterostructural systems consisting of a superconductor (SC) and a topological insulator (TI) Journal.

A remarkable property of twisted bilayer graphene (TBG) with small twist angle is the presence of a well-defined and conserved low-energy valley degrees of freedom1, which can potentially bring about new types of valley-associated spontaneous-symmetry breaking phases. Electron-electron (e-e) interactions in the TBG near the magic angle 1.1 degree can lift the valley degeneracy, allowing for the realization of orbital magnetism and topological phases2-11. However, direct measurement of the orbital-based magnetism in the TBG is still lacking up to now. Here we report evidence for orbital magnetic moment generated by the moire-scale current loops in a TBG with a twist angle {\theta} ~ 1.68 degree. The valley degeneracy of the 1.68 degree TBG is removed by e-e interactions when its low-energy van Hove singularity (VHS) is nearly half filled. A large and linear response of the valley splitting to magnetic fields is observed, attributing to coupling to the large orbital magnetic moment induced by chiral current loops circulating in the moire pattern. According to our experiment, the orbital magnetic moment is about 10.7 uB per moire supercell. Our result paves the way to explore magnetism that is purely orbital in slightly twisted graphene system., Comment: 4 figures in main text

The experimentally observed correlated insulating states and quantum anomalous Hall (QAH) effect in twisted bilayer graphene (TBG) have drawn significant attention. However, up to date, the specific mechanisms of these intriguing phenomena are still open questions. Using a fully unrestricted Hartree-Fock variational method, we have explained the correlated insulating states and QAH effects at various integer fillings of the flat bands in TBG. Our results indicate that states breaking flavor (valley and spin) symmetries are energetically favored at all integer fillings. In particular, the correlated insulating states at $\pm 1/2$ filling and at the charge neutrality point are all valley polarized sates which break $C_{2z}$ and time-reversal ($\mathcal{T}$) symmetries, but preserves $C_{2z}\mathcal{T}$ symmetry. Such valley polarized states exhibit "moir\'e orbital antiferromagnetic ordering" on an emergent honeycomb lattice with compensating circulating current pattern in the moir\'e supercell. Within the same theoretical framework, our calculations indicate that the $C\!=\!\mp 1$ QAH states at $\pm 3/4$ fillings of the magic-angle TBG are spin and orbital ferromagnetic states, which emerge when a staggered sublattice potential is present. We find that the nonlocalness of the exchange interactions tend to enhance the bandwidth of the low-energy bands due to the exchange-hole effect, which reduces the gaps of the correlated insulator phases. The nonlocal exchange interactions also dramatically enhance the spin polarization of the system, which significantly stabilize the orbital and spin ferromagnetic QAH state at $3/4$ filling of TBG aligned with hexagonal boron nitride (hBN). We also predict that, by virtue of the orbital ferromagnetic nature, the QAH effects at electron and hole fillings of hBN-aligned TBG would exhibit hysteresis loops with opposite chiralities., Comment: Added phase diagrams including nonlocal exchange interactions, and discussed effects of C3 breaking, included the exact one-shot all-band Hartree-Fock results in appendix

We analyze the instability of an unpolarized uniform quantum plasma consisting of two oppositely charged fermionic components with varying mass ratios, against charge and spin density waves (CDWs and SDWs). Using density functional theory, we treat each component with the local spin density approximation and a rescaled exchange-correlation functional. Interactions between different components are treated with a mean-field approximation. In both two- and three-dimensions, we find leading unstable CDW modes in the second-order expansion of the energy functional, which would induce the transition to quantum liquid crystals. The transition point and the length of the wave-vector are computed numerically. Discontinuous ranges of the wave-vector are found for different mass ratios between the two components, indicating exotic quantum phase transitions. Phase diagrams are obtained and a scaling relation is proposed to generalize the results to two-component fermionic plasmas with any mass scale. We discuss the implications of our results and directions for further improvement in treating quantum plasmas., Comment: 8 pages, 4 figures

In the present paper, we propose a new way to classify centrosymmetric metals by studying the Zeeman effect caused by an external magnetic field described by the momentum dependent g-factor tensor on the Fermi surfaces. Nontrivial U(1) Berry's phase and curvature can be generated once the otherwise degenerate Fermi surfaces are splitted by the Zeeman effect, which will be determined by both the intrinsic band structure and the structure of g-factor tensor on the manifold of the Fermi surfaces. Such Zeeman effect generated Berry's phase and curvature can lead to three important experimental effects, modification of spin-zero effect, Zeeman effect induced Fermi surface Chern number and the in-plane anomalous Hall effect. By first principle calculations, we study all these effects on two typical material, ZrTe$_5$ and TaAs$_2$ and the results are in good agreement with the existing experiments., Comment: 10 pages, 6 figures

Dirac and Weyl semimetals both exhibit arc-like surface states. However, whereas the surface Fermi arcs in Weyl semimetals are topological consequences of the Weyl points themselves, the surface Fermi arcs in Dirac semimetals are not directly related to the bulk Dirac points, raising the question of whether there exists a topological bulk-boundary correspondence for Dirac semimetals. In this work, we discover that strong and fragile topological Dirac semimetals exhibit 1D higher-order hinge Fermi arcs (HOFAs) as universal, direct consequences of their bulk 3D Dirac points. To predict HOFAs coexisting with topological surface states in solid-state Dirac semimetals, we introduce and layer a spinful model of an $s-d$-hybridized quadrupole insulator (QI). We develop a rigorous nested Jackiw-Rebbi formulation of QIs and HOFA states. Employing $ab\ initio$ calculations, we demonstrate HOFAs in both the room- ($\alpha$) and intermediate-temperature ($\alpha''$) phases of Cd$_{3}$As$_2$, KMgBi, and rutile-structure ($\beta'$-) PtO$_2$., Comment: Post Final Version, 12 + 73 pages, 5 + 26 figures. Revtex version updated, minor formatting changes. Sign error corrected in Eq. (D16) and Figs. 8 and 10 replotted with updated parameters, results and conclusions unaffected by this correction. Nested Wilson loop code with example scripts and documentation freely available at https://github.com/kuansenlin/nested_and_spin_resolved_Wilson_loop

Exploration of the novel relationship between magnetic order and topological semimetals has received enormous interest in a wide range of both fundamental and applied research. Here we predict that soft ferromagnetic (FM) material EuB6 can achieve multiple topological semimetal phases by simply tuning the direction of the magnetic moment. Explicitly, EuB6 is a topological nodal-line semimetal when the moment is aligned along the [001] direction, and it evolves into a Weyl semimetal with three pairs of Weyl nodes by rotating the moment to the [111] direction. Interestingly, we identify a novel semimetal phase featuring the coexistence of a nodal line and Weyl nodes with the moment in the [110] direction. Topological surface states and anomalous Hall conductivity, which is sensitive to the magnetic order, have been computed and are expected to be experimentally observable. Large-Chern-number quantum anomalous Hall effect can be realized in its [111]-oriented quantum-well structure., Comment: 13 pages, 11 figures, 5 tables

We study the anomalous Hall effect, magneto-optical properties, and nonlinear optical properties of twisted bilayer graphene (TBG) aligned with hexagonal boron nitride (hBN) substrate as well as twisted double bilayer graphene systems. We show that non-vanishing valley polarizations in twisted graphene systems would give rise to anomalous Hall effect which can be tuned by in-plane magnetic fields. The valley polarized states are also associated with giant Faraday/Kerr rotations in the terahertz frequency regime. Moreover, both hBN-aligned TBG and TDBG exhibit colossal nonlinear optical responses by virtue of the inversion-symmetry breaking, the small bandwidth, and the small excitation gaps of the systems. Our calculations indicate that in both systems the nonlinear optical conductivities of the shift currents are on the order of $10^3\,\mu$A/V$^2$; and the second harmonic generation (SHG) susceptibilities are on the order of $10^6\,$pm/V in the terahertz frequency regime. Moreover, in TDBG with $AB\textrm{-}BA$ stacking, we find that a finite orbital magnetization would generate a new component $\sigma^{x}_{xx} $ of the nonlinear photoconductivity tensor; while in $AB$-$AB$ stacked TDBG with vertical electric fields, the valley polarization and orbital magnetization would make significant contributions to the $\sigma^{y}_{xx}$ component of the photoconductivity tensor. These nonlinear photo-conductivities are proportional to the orbital magnetizations of the systems, thus they are expected to exhibit hysteresis behavior in response to out-of-plane magnetic fields.

We study the electronic structures and topological properties of $(M+N)$-layer twisted graphene systems. We consider the generic situation that $N$-layer graphene is placed on top of the other $M$-layer graphene, and is twisted with respect to each other by an angle $\theta$. In such twisted multilayer graphene (TMG) systems, we find that there exists two low-energy flat bands for each valley emerging from the interface between the $M$ layers and the $N$ layers. These two low-energy bands in the TMG system possess valley Chern numbers that are dependent on both the number of layers and the stacking chiralities. In particular, when the stacking chiralities of the $M$ layers and $N$ layers are opposite, the total Chern number of the two low-energy bands for each valley equals to $\pm(M+N-2)$ (per spin). If the stacking chiralities of the $M$ layers and the $N$ layers are the same, then the total Chern number of the two low-energy bands for each valley is $\pm(M-N)$ (per spin). The valley Chern numbers of the low-energy bands are associated with large, valley-contrasting orbital magnetizations, suggesting the possible existence of orbital ferromagnetism and anomalous Hall effect once the valley degeneracy is lifted either externally by a weak magnetic field or internally by Coulomb interaction through spontaneous symmetry breaking.

Based on first-principles calculations and symmetry analysis, we propose that EuIn$_2$As$_2$ is a long awaited axion insulator with antiferromagnetic (AFM) long range order. Characterized by the parity-based invariant $\mathbb Z_4=2$, the topological magneto-electric effect is quantized with $\theta=\pi$ in the bulk, with a band gap as large as 0.1 eV. When the staggered magnetic moment of the AFM phase is along $a/b$ axis, it's also a TCI phase. Gapless surface states emerge on (100), (010) and (001) surfaces, protected by mirror symmetries (nonzero mirror Chern numbers). When the magnetic moment is along $c$ axis, the (100) and (001) surfaces are gapped. As a consequence of a high-order topological insulator with $\mathbb Z_4=2$, the one-dimensional (1D) chiral state can exist on the hinge between those gapped surfaces. We have calculated both the topological surface states and hinge state in different phases of the system, respectively, which can be detected by ARPES or STM experiments.

Quasiparticles and collective modes are two fundamental aspects that characterize a quantum matter in addition to its ground state features. For example, the low energy physics for Fermi liquid phase in He-III was featured not only by Fermionic quasiparticles near the chemical potential but also by fruitful collective modes in the long-wave limit, including several different sound waves that can propagate through it under different circumstances. On the other hand, it is very difficult for sound waves to be carried by the electron liquid in the ordinary metals, due to the fact that long-range Coulomb interaction among electrons will generate plasmon gap for ordinary electron density fluctuation and thus prohibits the propagation of sound waves through it. In the present paper, we propose a unique type of acoustic collective modes in Weyl semimetals under the magnetic field called chiral zero sound. The chiral zero sound can be stabilized under so-called "chiral limit", where the intra-valley scattering time is much shorter than the inter-valley one, and only propagates along an external magnetic field for Weyl semimetals with multiple-pairs of Weyl points. The sound velocity of the chiral zero sound is proportional to the field strength in the weak field limit, whereas it oscillates dramatically in the strong field limit, generating an entirely new mechanism for quantum oscillations through the dynamics of neutral bosonic excitation, which may manifest itself in the thermal conductivity measurements under magnetic field., Comment: 9+16 pages, 2+0 figures, a new appendix added, accepted in PRX

The automation design of microwave integrated circuits (MWIC) has long been viewed as a fundamental challenge for artificial intelligence owing to its larger solution space and structural complexity than Go. Here, we developed a novel artificial agent, termed Relational Induction Neural Network, that can lead to an automotive design of MWIC and avoid brute-force computing to examine every possible solution, which is a significant breakthrough in the field of electronics. Through the experiments on microwave transmission line circuit, filter circuit and antenna circuit design tasks, strongly competitive results are obtained respectively. Compared with the traditional reinforcement learning method, the learning curve shows that the proposed architecture is able to quickly converge to the pre-designed MWIC model and the convergence rate is up to four orders of magnitude. This is the first study which has been shown that an agent through training or learning to automatically induct the relationship between MWIC's structures without incorporating any of the additional prior knowledge. Notably, the relationship can be explained in terms of the MWIC theory and electromagnetic field distribution. Our work bridges the divide between artificial intelligence and MWIC and can extend to mechanical wave, mechanics and other related fields.

We propose that the electronic structure of twisted bilayer graphene (TBG) can be understood as Dirac fermions coupled with opposite pseudo magnetic fields generated by the moir\'e pattern. The two low-energy flat bands from each monolayer valley originate from the two zeroth pseudo Landau levels of Dirac fermions under such opposite effective magnetic fields, which have opposite sublattice polarizations and carry opposite Chern numbers $\pm1$, giving rise to helical edge states in the gaps below and above the low-energy bulk bands near the first magic angle. We argue that small Coulomb interactions would split the eight-fold degeneracy (including valley and physical spin) of these zeroth pseudo Landau levels, and may lead to insulating phases with non-vanishing Chern numbers at integer fillings. Besides, we show that all the high-energy bands below or above the flat bands are also topologically nontrivial in the sense that for each valley the sum of their Berry phases is quantized as $\pm\pi$. Such quantized Berry phases give rise to nearly flat edge states, which are dependent on truncations on the moir\'e length scale. Our work provides a complete and clear picture for the electronic structure and topological properties of TBG, and has significant implications on the natrue of the correlated insulating phase observed in experiments.

Intriguing physical property of materials stems from their chemical constituent whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX structure--topological insulator (TI) and topological Dirac semimetal (TDSM). First, we find among the 816 (existing as well as hypothetical) calculated compounds, 160 TI's (none were noted before), 96 TDSM's, 282 normal insulators (NI's), and 278 metals. Second, based on this classification, we have distilled a simple chemical regularity based on compound formulae for the selectivity between TI and TDSM: The ABX compounds that are TDSM have B atoms (part of the BX honeycomb layers) that come from the Periodic Table columns XI (Cu, Ag, Au) or XII (Zn, Cd, Hg), or Mg (group II), whereas the ABX compounds whose B atoms come from columns I (Li, Na, K, Rb, Cs) or II (Ca, Sr, Ba) are TI's. Third, focusing on the ABX Bismide compounds that are thermodynamically stable, we find a structural motif that delivers topological insulation and stability at the same time. This study opens the way to simultaneously design new topological materials based on the compositional rules indicated here.