arXiv subjects

Hongming Weng

Publications and source records attributed to Hongming Weng.

At least 19 recordsLinked to original sources

arXiv2026

Nonlinear Magneto-Optical Probing of Time-Reversal Symmetry Breaking

Solid-state harmonic generation provides a nonlinear probe of symmetries encoded in electronic wave functions. In the subgap and weak-injection regime, time reversal pairs the harmonic responses driven by fields of opposite ellipticity, strongly suppressing elliptical dichroism in time-reversal-symmetric crystals. We show that, in a magnetic crystal, spin-orbit coupling transfers time-reversal-symmetry breaking from the spin sector to the orbital wave functions and lifts this pairing through the geometric phases of the electric-dipole current. Semiconductor-Bloch-equation calculations for centrosymmetric bilayer Cr2Ge2Te6 predict pronounced third-harmonic elliptical dichroism that reverses with the magnetization. Under linearly polarized driving, SOC-induced geometric-phase accumulation generates a nonlinear transverse current and strongly enhances the harmonic rotation and ellipticity. These results identify the geometric phase as a key microscopic contribution to the nonlinear magneto-optical response. This work establishes helicity-resolved harmonic emission and nonlinear polarimetry as complementary probes of spin-orbit-coupled magnetic order.

physics.optics↗

arXiv2026

A Catalogue of Topological Moiré Bands in Twisted Semiconductors

Twisted two-dimensional semiconductors provide a route to flat and topological moiré minibands, but systematic principles for organizing their material dependence have remained unclear. Here, we establish a high-throughput framework that integrates structural relaxation, first-principles electronic structure calculations, and moiré band topology. We apply this framework to 43 experimentally realized monolayers and 91 symmetry-inequivalent bilayer prototypes, yielding over 1,000 angle-resolved moiré electronic band structures. This database reveals that the low-energy moiré electronic structure is organized primarily by the valley character of the parent band edge together with stacking symmetry. In $Γ$-valley systems, the miniband width usually follows a nearly quadratic twist-angle scaling, consistent with a folding-dominated kinetic-energy scale. In $K$-valley systems, stacking-controlled interlayer hybridization governs whether parent Berry curvature is redistributed into isolated valley Chern minibands. By contrast, $M$-valley systems form a more material-specific class associated with anisotropic and symmetry-constrained band folding. The same valley-and-stacking hierarchy rationalizes the emergence or suppression of $\mathbb{Z}_2$ minibands, and surface termination in Janus bilayers provides a microscopic knob for changing the relevant valley character. These results establish a materials-level organizing principle for designing flat and topological moiré bands in twisted semiconductors.

cond-mat.mtrl-sci↗

arXiv2026

Relative hybridization textures as local coordinates for band geometry and topology

Global diagnostics such as Berry curvature and quantum metrics characterize the geometry and topology of an occupied Bloch subspace, leaving the microscopic sectors that carry this structure implicit. We introduce the relative hybridization coordinate $Z$ as a projector-level diagnostic connecting these global quantities to local degrees of freedom. As the Grassmann graph coordinate relative to a chosen sector, $Z$ reconstructs the local projector and retains the phase and matrix orientation absent from ordinary weight or fat-band descriptions. On valid chart patches, its momentum-space texture encodes Berry curvature, quantum metric, Berry phases, and Wilson loops, while chart obstructions appear as rank-drop defects whose balanced-chart winding of $\det Z$ gives the first Chern number. In the QWZ model this defect inventory reproduces the Chern phase diagram. In the lattice BHZ model, matrix $Z$ diagnoses the orbital $E|H$ partition as a robust matched chart for the QSH geometry, while the spin partition remains essential to the block and $\mathbb Z_2$ interpretation and shows rank deficiency as a matched chart in the spin-conserving limit. The relative hybridization coordinate thus provides a sector-resolved framework for relating band geometry and topology to microscopic structure.

cond-mat.mes-hall↗

arXiv2026

Entropy-Driven Structural Phase Transition in Nb$_3$Cl$_8$ via Density Functional Theory and an Effective Model

As a prototypical flat-band cluster Mott insulator on an effective triangular lattice, Nb$_3$Cl$_8$ is a potential candidate for hosting a quantum spin liquid (QSL) state. Nevertheless, a first-order structural phase transition around 90K transforms the high-temperature paramagnetic $α$ phase into the low-temperature nonmagnetic $β$ phase, suppressing the candidate QSL regime of the $α$ phase. To clarify the microscopic origin of this transition, we combine first-principles calculations with an extended Hubbard model to construct a unified free-energy framework. This framework reveals that the transition is jointly driven by phonon and spin entropy: the $α$ phase is stabilized by softer phonons and larger paramagnetic spin entropy, whereas the $β$ phase is favored by interlayer dimerization, which hardens the phonons and quenches the spin entropy through singlet formation. Furthermore, by evaluating the pressure-dependent generalized enthalpy, we provide a thermodynamic explanation for the suppression of the transition under c-axis uniaxial pressure, where stabilizing the $α$ phase may allow the candidate QSL regime of the $α$ phase to be explored at low temperatures.

cond-mat.mtrl-sci↗

arXiv2026

Real-space identification of distinct magnetic configurations in a candidate d-wave altermagnet

Altermagnetism is an emerging class of magnetic order characterized by momentum-dependent spin-split electronic structures despite vanishing net magnetization. Although momentum-space signatures consistent with altermagnetism have been reported in a growing number of materials, their relationship to the underlying real-space magnetic configurations remains incompletely understood, because similar spin-split electronic structures can arise from distinct magnetic orders. In the candidate d-wave altermagnet KV2Se2O, the magnetic origin of the observed momentum-dependent spin splitting has remained controversial. Here, we employ spin-polarized scanning tunnelling microscopy combined with magnetic-field-dependent quasiparticle interference imaging to determine the magnetic configuration of KV2Se2O at the atomic scale. Spin-resolved quasiparticle interference reveals a checkerboard-like antiparallel spin texture within the V2O layer and determines its interlayer spin arrangement across unit-cell step edges. Remarkably, we identify both C-type and G-type magnetic configurations, both of which generate similar spin-split electronic structures at the single-layer level but correspond to d-wave altermagnetic and conventional antiferromagnetic orders, respectively. These observations reveal a complex magnetic landscape arising from nearly degenerate magnetic states. Our results establish a direct connection between momentum-space spin splitting and real-space magnetic order, providing a framework for identifying the microscopic origin of spin-split electronic structures in altermagnetic materials.

cond-mat.mtrl-sci↗

arXiv2026

A Geometric Design Principle for $\mathbb{Z}_2$ Topological Phases in Twisted Triangular-Lattice Bilayers

Twisted van der Waals bilayers provide a versatile platform for moiré electronic states, yet a transferable symmetry-based principle for time-reversal-invariant $\mathbb{Z}_2$ moiré bands has remained largely missing. Here we show that triangular-lattice bilayers with symmetry-related stacking minima provide a geometric route to an emergent honeycomb moiré lattice. Band-edge states derived from the untwisted $Γ$ valley are trapped by the reconstructed stacking landscape, forming A/B moiré orbitals whose inter-domain coupling generates Dirac crossings. Spin--orbit coupling opens a topological gap, yielding an effective Kane--Mele description and a quantum spin Hall phase characterized by a nontrivial $\mathbb{Z}_2$ invariant. First-principles calculations for Janus BiTeBr confirm the robustness of this phase over a broad twist-angle range and demonstrate an electric-field-driven topological transition. Representative triangular-lattice bilayers further establish this symmetry-based design principle as a broadly applicable route to tunable moiré quantum spin Hall materials.

cond-mat.mtrl-sci↗

arXiv2026

Suppression of p-Wave Altermagnetism by Localized 4f Electrons in CeNiAsO

Altermagnetism, characterized by momentum-dependent spin splitting and zero net magnetization, has so far been explored mainly in weakly or moderately correlated d-electron systems. How symmetry-allowed altermagnetic band splitting manifests in heavy-fermion materials, where magnetic exchange competes with Kondo correlations, remains unclear. Here we use high-resolution angle-resolved photoemission spectroscopy (ARPES) to investigate CeNiAsO, a Kondo-lattice system that was predicted to be a candidate for p-wave altermagnetism. Fermi surface mapping and polarization-dependent ARPES show that the experimentally observed itinerant bands are mainly derived from Ni 3d orbitals, while resonant photoemission reveals that the Ce 4f states remain predominantly localized with residual c-f hybridization. Ultra-low-temperature measurements reveal no resolvable near-Fermi-level p-wave-like exchange splitting on the Ni 3d-derived conduction bands across the successive antiferromagnetic transitions. These experimental observations cannot be captured by an itinerant-4f band-structure description, which predicts a sizable p-wave splitting in the itinerant bands. When the localized Ce 4f character is incorporated, our band structure calculations indicate that the itinerant Ce 4f band weight is shifted away from the Fermi level and the p-wave-like splitting on the Ni 3d-derived bands is reduced to the few-meV scale. These results establish CeNiAsO as a strongly correlated f-electron setting in which the magnetic symmetry allows p-wave-like band splitting, but localized 4f electrons strongly suppress its observable itinerant single-particle signature.

cond-mat.str-el↗

arXiv2026

IRSSG: An Open-Source Software Package for Spin Space Groups

We present an open-source software package IRSSG for investigating magnetic systems with spin space groups (SSGs). The package works within the density functional theory (DFT) framework and requires wavefunctions from DFT codes, such as VASP, Quantum ESPRESSO, as well as any other code that has an interface to Wannier90. We introduce a set of compact SSG international symbols by combining non-crystallographic point groups with the 230 crystallographic space groups. The program first identifies all SSG operations and determines the SSG international symbol for a given magnetic system. It then generates the SSG character tables of little groups at any $k$ point. Finally, it computes the traces of matrix representations of SSG operations and assigns irreducible corepresentation labels to magnetic energy bands. The program is not only timely but also essential for advancing research on the study of magnons, altermagnetism, magnetic topology, and novel high-degeneracy excitations in SSG systems.

cond-mat.mtrl-sci↗

arXiv2026

Three-dimensional topological ferroelectrics

Three-dimensional (3D) topological ferroelectric (FE) insulators, in which topological and FE orders naturally coexist, enable field-controlled spintronic devices. In this work, we predict a new structure of bismuth monohalides Bi4Br4 and Bi4I4, denoted $γ$ phase, and demonstrate that it is an ideal 3D topological FE insulator. Systematic first-principles calculations confirm the stability and synthesizability of $γ$-Bi4X4 (X=Br, I). Although the noncentrosymmetric $γ$ phase crystallizes in the space group $Cmc2_1$ with no symmetry-based classifications/indicators, the nontrivial topology can be characterized by the spin Chern number (SCN). Spin-resolved Wilson loops show the $s_z$ SCN $C_{s_z}=2$, indicating the spin-resolved topology of a 3D quantum spin Hall insulator state. The $z$-direction polarization can be switched by interlayer sliding, requiring only crossing a small energy barrier. Finally, we design an electrically controlled spin-filter device on bilayer films that can generate a switchable spin-polarized current. Combining a single-phase crystal, a sizable band gap, and robust band topology against FE switching, these bismuth monohalides serve as a prototype of intrinsic 3D topological FE insulators, providing an ideal platform for realizing new nonvolatile functionalities in spintronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Disentangling Anomalous Hall Effect Mechanisms and Extra Symmetry Protection in Altermagnetic Systems

We investigate the evolution of Anomalous Hall Conductivity (AHC) in a coplanar and collinear antiferromagnetic system with varying spin canting angles. A tight-binding model based on three t2g-orbitals in a body-centered tetragonal lattice is constructed, where the inclusion of third-nearest neighbor hopping is demonstrated to be essential for capturing the characteristic energy band splitting of altermagnetic materials. By employing a symmetry analysis based on spin space groups and treating spin-orbit coupling (SOC) as a perturbation, we theoretically distinguish and numerically verify two origins of the transverse transport: the conventional anomalous Hall effect (AHE) induced by net magnetization and the Crystal Hall Effect (CHE) arising from specific crystal symmetries. Our results show that the conductivity components driven by these two mechanisms follow distinct trigonometric dependencies on the canting angle. Crucially, we identify a hidden C110 rotational symmetry that has been previously overlooked in static magnetic group analyses. By expanding the AHC in terms of spin orientation vectors, we demonstrate that this symmetry acts as a bridge connecting distinct magnetic configurations with different canting angles, thereby strictly protecting the equivalence of orthogonal conductivity components in the collinear system.

cond-mat.mtrl-sci↗

arXiv2026

Symmetry-Indicated Time-Reversal-Doubled Axion Insulators

The axion insulator exhibits a topological magnetoelectric effect characterized by an axion angle $θ=π$, while the time-reversal-doubled axion insulator (T-DAXI) can be viewed as two copies of an axion insulator related by time-reversal symmetry. In this work, we show that a topological crystalline insulator with nonsymmorphic glide or screw symmetry hosts the T-DAXI phase. The spin-resolved topology of the T-DAXI phase is guaranteed by the nonsymmorphic symmetry invariant $δ_g=1$ or $δ_s=1$ in certain spin directions. In this phase, the partial axion angles are quantized to $π$, and the gapped surfaces realize half-quantized quantum spin Hall states. By applying an external magnetic field along the $z$ direction, electrons with opposite spins accumulate on opposite $(001)$ surfaces, producing a topological spin polarization in real space. When the magnetic field is time-periodic, this leads to an alternating spin current detectable in experiment. Using $\mathrm{\textit{ab initio}}$ calculations, we demonstrate that mixed bismuth monohalides Bi4Br3I and Bi4BrI3 realize the nonsymmorphic T-DAXI with $δ_g=δ_s=1$. Our findings not only reveal the symmetry-enforced T-DAXIs in nonsymmorphic topological crystalline insulators, but also introduce the spin magnetoelectric effect as a novel topological spin response.

cond-mat.mtrl-sci↗

arXiv2026

Majorana Zero Modes and Topological Nature in Bi2Ta3S6-family Superconductors

In this work, we report that Bi2Ta3S6-family superconductors exhibit nontrivial band topology. They possess a natural quantum-well structure consisting of alternating stacks of TaS2 and honeycomb Bi layers, which contribute superconducting and topological properties, respectively. Symmetry-based indicators $(\mathbb{Z}_4;\mathbb{Z}_{2}\mathbb{Z}_{2}\mathbb{Z}_{2})=(2;000)$ reveal that the topological nature arises entirely from the Bi layers, which belong to a quantum spin Hall phase characterized by a $p_x-p_y$ model on a honeycomb lattice. The topological zigzag (ZZ) and armchair (AC) edge states are obtained. Using VASP2KP, the in-plane $g$ factors of these topological edge states are computed from the ab initio calculations: $g_{x/y}^{\mathrm{ZZ}}=2.07/1.60$ and $g_{x/y}^{\mathrm{AC}}=0.50/0.06$. The strong anisotropy of the edge-state $g$ factors allows us to explore Majorana zero modes in the Bi monolayer on a superconductor, which can be obtained by exfoliation or molecular beam epitaxy. The relaxed structures of the Bi2Ta3Se6, Bi2Nb3S6 and Bi2Nb3Se6 are obtained. Their superconducting transition temperature $T_c$ are estimated based on the electron-phonon coupling and the McMillan formula. Furthermore, using the experimental superconducting gap $Δ$ and the computed $g$ factors, we obtain the phase diagram, which shows that the in-plane field $B_y>2.62\mathrm{ T}$ can generate corner Majorana zero modes in the Bi monolayer of the superconductor Bi2Ta3S6. A similar paradigm also applies to the Bi2Ta3S6 bulk with the emergence of Majorana hinge states. These natural quantum-well superconductors therefore offer ideal platforms for exploring topological superconductivity and Majorana zero modes.

cond-mat.supr-con↗

arXiv2025

A Unified Symmetry Classification of Magnetic Orders via Spin Space Groups: Prediction of Coplanar Even-Wave Phases

Spin space groups (SSGs) impose fundamentally different constraints on magnetic configurations in real and reciprocal spaces. As a consequence, the correspondence between real-space and momentum-space spin arrangements is far richer than traditionally assumed. Building on the complete enumeration of SSGs, we develop a systematic, symmetry-based framework that classifies all possible spin arrangements allowed by these groups. This unified approach naturally incorporates conventional magnetic orders, altermagnetism, and p-wave magnetism as distinct symmetry classes. Crucially, our classification predicts a variety of novel magnetic phases, highlighted by the discovery of the coplanar even-wave magnet: a state that is non-collinear in real space but hosts a collinear even-wave spin polarization in k-space. Analysis of a minimal model reveals that this phase is characterized by non-quantized spin polarization and exhibits a novel mechanism for symmetry-enforced zero polarization on non-degenerate bands. Extending the framework from bulk crystals to layer SSGs appropriate for two-dimensional systems, we further predict layered counterparts and provide symmetry guidelines for designing bilayer coplanar p-wave and even-wave magnets. We further validate this finding through first-principles calculations and propose CoCrO4 as a promising candidate for its experimental realization, thereby demonstrating the completeness and predictive power of the SSG-based classification of magnetic orders.

cond-mat.mtrl-sci↗

arXiv2025

MaterialsGalaxy: A Platform Fusing Experimental and Theoretical Data in Condensed Matter Physics

Modern materials science generates vast and diverse datasets from both experiments and computations, yet these multi-source, heterogeneous data often remain disconnected in isolated "silos". Here, we introduce MaterialsGalaxy, a comprehensive platform that deeply fuses experimental and theoretical data in condensed matter physics. Its core innovation is a structure similarity-driven data fusion mechanism that quantitatively links cross-modal records - spanning diffraction, crystal growth, computations, and literature - based on their underlying atomic structures. The platform integrates artificial intelligence (AI) tools, including large language models (LLMs) for knowledge extraction, generative models for crystal structure prediction, and machine learning property predictors, to enhance data interpretation and accelerate materials discovery. We demonstrate that MaterialsGalaxy effectively integrates these disparate data sources, uncovering hidden correlations and guiding the design of novel materials. By bridging the long-standing gap between experiment and theory, MaterialsGalaxy provides a new paradigm for data-driven materials research and accelerates the discovery of advanced materials.

cond-mat.mtrl-sci↗

arXiv2025

Chern-Selective multi-valley Flat Bands in Twisted Mono-Bilayer and Mono-Trilayer MoTe$_2$

The interplay between moiré flat bands originating from different valleys can give rise to a variety of exotic quantum phases. In this work, we investigate the electronic properties of twisted mono-bilayer (A-AB) and mono-trilayer (A-ABA) MoTe$_2$ using first-principles calculations and continuum models. Unlike previous studies on twisted bilayer systems, in which low-energy flat bands originate solely from the $K/K'$ valleys, in A-AB and A-ABA twisted MoTe$_2$ (\tmt) the moiré bands at low energies arise from both the $Γ$ and $K/K'$ valleys, with spin Chern numbers $C_s=0$ (for $Γ$) and $C_{\uparrow/\downarrow}=\pm1$ (for $K/K'$), respectively. We show that the multi-valley moiré flat bands are governed by interlayer-hybridization effects, and that different stacking configurations and thicknesses tune the relative energy alignment between the $Γ$ and $K$ valley moiré flat bands. By constructing valley-resolved continuum models and performing Wannierization for the low-energy moiré bands, we further uncover that the Berry curvature and quantum metric distributions can be effectively tuned by the layer number and stacking configuration. Unlike other moiré systems, where only one kind of valley influenced the low energy physics, the simultaneous appearance of two distinct types of valleys, with different symmetries, establish A-AB and A-ABA \tmt\ as ideal platforms for studying layer-controlled multi-valley physics.

cond-mat.mtrl-sci↗

arXiv2025

Pronounced orbital-selective electron-electron correlation and electron-phonon coupling in V2Se2O

Orbital-selective many-body effects, in which electrons occupying different orbitals experience distinct interaction strengths, play a crucial role in correlated multiorbital materials. However, these effects usually manifest in a complex manner, obscuring their microscopic origins. Here, by combining angle-resolved photoemission spectroscopy measurements with theoretical calculations, we reveal pronounced orbital selectivity in both electron-electron correlation and electron-phonon coupling in the van der Waals material V2Se2O. Electron correlation induces distinct bandwidth renormalization exclusively in the V d_xy-derived band, while the bands mainly composed of the other d orbitals remain essentially unrenormalized. Orbital-resolved analyses identify that the filling number and the bandwidth are decisive factors governing orbital-dependent correlation. Simultaneously, the d_(xz/yz)-derived band exhibits a sharp kink anomaly, arising from enhanced coupling to high-energy phonon modes dominated by oxygen vibrations. Such pronounced orbital selectivity positions V2Se2O as a rare and prototypical platform for unravelling the microscopic mechanisms of orbital-selective electron-electron and electron-phonon interactions, and offers guiding principles for the design of correlated multiorbital materials.

cond-mat.str-el↗

arXiv2025

Anderson localization: a density matrix approach

Anderson localization is a quantum phenomenon in which disorder localizes electronic wavefunctions. In this work, we propose a new approach to study Anderson localization based on the density matrix formalism. Drawing an analogy to the standard transfer matrix method, we extract the localization length from the modular density matrix in quasi-one-dimensional systems. This approach successfully captures the metal-insulator transition in the three-dimensional Anderson model and in the two-dimensional Anderson model with spin-orbit coupling. It can be also readily extended to multiorbital systems. We further generalize the formalism to interacting systems, showing that the one-dimensional spinless attractive model exhibits the expected metallic phase, consistent with previous studies. More importantly, we demonstrate the existence of a two-dimensional metallic phase in the presence of Hubbard interactions and disorder. This method offers a new perspective on Anderson localization and its interplay with interactions.

cond-mat.dis-nn↗

arXiv2025

Complex field-, temperature-, and angle-dependent Hall effects from intrinsic Fermi surface revealed by first-principles calculations

The Hall effect, ever intriguing since its discovery, has spurred the exploration of its phenomena, intensified by advances in topology and novel materials. Differentiating the ordinary Hall effect from extraordinary properties like the anomalous Hall effect (AHE) is challenging, especially in materials with topological origins. In our study, we leverage semiclassical Boltzmann transport theory and first-principles calculations within the relaxation time approximation to analyze Hall effects comprehensively. We have found that the complex magnetic field dependence of ordinary Hall effect, including the sign reversals, appearing of plateau and nonlinearity, can be understood and reproduced by our approach both for multiband models and realistic topological materials of ZrSiS and PtTe2. The Hall resistivity versus temperature and magnetic fields can be well scaled, similar to Kohler's rule for longitudinal resistivity. This methodology can also accurately model the angular dependent Hall effects such as planar Hall effects of bismuth. These findings indicate that the dependencies of various Hall effects and magnetoresistance on magnetic fields are mainly determined by the details of Fermi surface and the relaxation time. The intrinsic Fermi surface determines the carriers' density, type, and velocity, while the later is mostly influenced by extrinsic factors, such as quality of sample with defects, impurities, and domains. This insight might simplify the understanding of several seemingly complex transport phenomena in nonmagnetic materials, with no need for hypotheses of other sophisticated mechanisms, such as magnetization-induced AHE, Lifshitz transition-induced changes in carrier type, exotic orders like charge density wave, or some delicate scattering of carriers with chiral or nonreciprocal dependence. Finally, we also discussed the Hall effects contribute from the Berry curvature.

cond-mat.mtrl-sci↗