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Zhong Fang

Publications and source records attributed to Zhong Fang.

At least 19 recordsLinked to original sources

A Catalogue of Topological Moir\'{e} Bands in Twisted Semiconductors

Twisted two-dimensional semiconductors provide a route to flat and topological moir\'e 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 moir\'e band topology. We apply this framework to 43 experimentally realized monolayers and 91 symmetry-inequivalent bilayer prototypes, yielding over 1,000 angle-resolved moir\'e electronic band structures. This database reveals that the low-energy moir\'e electronic structure is organized primarily by the valley character of the parent band edge together with stacking symmetry. In $\Gamma$-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 moir\'e bands in twisted semiconductors.

cond-mat.mtrl-sci

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

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 $\alpha$ phase into the low-temperature nonmagnetic $\beta$ phase, suppressing the candidate QSL regime of the $\alpha$ 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 $\alpha$ phase is stabilized by softer phonons and larger paramagnetic spin entropy, whereas the $\beta$ 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 $\alpha$ phase may allow the candidate QSL regime of the $\alpha$ phase to be explored at low temperatures.

cond-mat.mtrl-sci

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 moir\'{e} electronic states, yet a transferable symmetry-based principle for time-reversal-invariant $\mathbb{Z}_2$ moir\'{e} 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 moir\'{e} lattice. Band-edge states derived from the untwisted $\Gamma$ valley are trapped by the reconstructed stacking landscape, forming A/B moir\'{e} 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 moir\'{e} quantum spin Hall materials.

cond-mat.mtrl-sci

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 $\gamma$ phase, and demonstrate that it is an ideal 3D topological FE insulator. Systematic first-principles calculations confirm the stability and synthesizability of $\gamma$-Bi4X4 (X=Br, I). Although the noncentrosymmetric $\gamma$ 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

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

Symmetry-Indicated Time-Reversal-Doubled Axion Insulators

The axion insulator exhibits a topological magnetoelectric effect characterized by an axion angle $\theta=\pi$, 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 $\delta_g=1$ or $\delta_s=1$ in certain spin directions. In this phase, the partial axion angles are quantized to $\pi$, 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 $\delta_g=\delta_s=1$. 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

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 $\Delta$ 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

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

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

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

General First-Principles Approach to Crystals in Finite Magnetic Fields

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of conventional plane-wave pseudopotential approaches in zero-field conditions. The versatility of this method is demonstrated through comprehensive applications to both molecular and crystalline systems, including calculations of magnetizabilities, magnetically induced currents, and magnetic energy bands. Furthermore, we provide rigorous proofs of two properties for crystals in uniform magnetic fields: the "strong translational symmetry" and "magnetic bands shift" phenomena.

cond-mat.mtrl-sci

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

A combined First-principles and Boltzmann transport theory methodology for studying magnetotransport in magnetic materials

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 these phenomena, the absence of comprehensive quantitative calculations has made these explanations less convincing. In our work, we introduce a methodology to study magnetotransport behaviors in magnetic materials. This approach integrates the anomalous Hall conductivity induced by the Berry curvature, with a multi-band ordinary conductivity tensor, employing a combination of first-principles calculations and semi-classical Boltzmann transport theory. Our method also incorporates the temperature dependence of the relaxation time and the anomalous Hall conductivity, as well as the field dependence of the anomalous Hall conductivity. We initially test this approach on models, obtaining distinct behaviors of magnetoresistance and Hall resistivity across several types of magnetic materials, and then apply it to a Weyl semimetal, Co3Sn2S2. The results, which align well with experimental observations in terms of magnetic field and temperature dependencies, demonstrate the efficacy of our approach. This methodology provides a comprehensive and efficient means to understand the underlying mechanisms of the unusual complex behaviors observed in magnetotransport measurements in magnetic materials.

cond-mat.mtrl-sci

CMPhysBench: A Benchmark for Evaluating Large Language Models in Condensed Matter Physics

We introduce CMPhysBench, designed to assess the proficiency of Large Language Models (LLMs) in Condensed Matter Physics, as a novel Benchmark. CMPhysBench is composed of more than 520 graduate-level meticulously curated questions covering both representative subfields and foundational theoretical frameworks of condensed matter physics, such as magnetism, superconductivity, strongly correlated systems, etc. To ensure a deep understanding of the problem-solving process,we focus exclusively on calculation problems, requiring LLMs to independently generate comprehensive solutions. Meanwhile, leveraging tree-based representations of expressions, we introduce the Scalable Expression Edit Distance (SEED) score, which provides fine-grained (non-binary) partial credit and yields a more accurate assessment of similarity between prediction and ground-truth. Our results show that even the best models, Grok-4, reach only 36 average SEED score and 28% accuracy on CMPhysBench, underscoring a significant capability gap, especially for this practical and frontier domain relative to traditional physics. The code anddataset are publicly available at https://github.com/CMPhysBench/CMPhysBench.

cs.LG

VASPilot: MCP-Facilitated Multi-Agent Intelligence for Autonomous VASP Simulations

Density-functional-theory (DFT) simulations with the Vienna Ab initio Simulation Package (VASP) are indispensable in computational materials science but often require extensive manual setup, monitoring, and postprocessing. Here, we introduce VASPilot, an open-source platform that fully automates VASP workflows via a multi-agent architecture built on the CrewAI framework and a standardized Model Context Protocol (MCP). VASPilot's agent suite handles every stage of a VASP study-from retrieving crystal structures and generating input files to submitting Slurm jobs, parsing error messages, and dynamically adjusting parameters for seamless restarts. A lightweight Flask-based web interface provides intuitive task submission, real-time progress tracking, and drill-down access to execution logs, structure visualizations, and plots. We validate VASPilot on both routine and advanced benchmarks: automated band-structure and density-of-states calculations (including on-the-fly symmetry corrections), plane-wave cutoff convergence tests, lattice-constant optimizations with various van der Waals corrections, and cross-material band-gap comparisons for transition-metal dichalcogenides. In all cases, VASPilot completed the missions reliably and without manual intervention. Moreover, its modular design allows easy extension to other DFT codes simply by deploying the appropriate MCP server. By offloading technical overhead, VASPilot enables researchers to focus on scientific discovery and accelerates high-throughput computational materials research.

cond-mat.mtrl-sci

Spin-polarized triplet excitonic insulators in Ta3X8 (X=I, Br) monolayers

Bose-Einstein condensation of spin-polarized triplet excitons can give rise to an intriguing spin supercurrent, enabling experimental detection of exciton condensation. In this work, we predict that Ta3X8 (X=I, Br) ferromagnetic monolayers are spin-polarized triplet excitonic insulators (EIs), based on the systematic first-principles GW calculations coupled with the Bethe-Salpeter equation (GW+BSE). The single-particle calculations of spin-polarized band structures reveal that these monolayers are bipolar magnetic semiconductors, where the highest valence band and the lowest conduction band possess opposite spin polarization. The two low-energy bands, primarily originating from Ta $d_{z^2}$ orbitals, are almost flat. The same-orbital parity and opposite-spin natures of the band-edge states effectively suppress dielectric screening, promoting the emergence of the EI state. The GW+BSE calculations reveal that the binding energy of the lowest-energy exciton is 1.499 eV for Ta3I8 monolayer and 1.986 eV for Ta3Br8 monolayer. Since both values exceed the respective GW band gaps, these results indicate a strong excitonic instability in these monolayers. A wavefunction analysis confirms that the lowest-energy exciton is a tightly bound Frenkel-like state, exhibiting a spin-polarized triplet nature with $S_z=1$. Our findings establish a valuable material platform for investigating spin-polarized triplet EIs, offering promising potential for spintronic applications.

cond-mat.mtrl-sci

SDW driven "magnetic breakdown" in a d-wave altermagnet KV$_2$Se$_2$O

Altermagnets, combining zero net magnetization with intrinsic spin splitting, demonstrate unique quantum phenomena crucial for spintronic applications. KV$_2$Se$_2$O is proven to be a d-wave altermagnet with phase transition from a checkerboard-type (C-type) antiferromagnetic (AFM) state to a spin density wave (SDW) state as the temperature decreases. After phase transition, the apparent paradox emerges where angle-resolved photoemission spectroscopy (ARPES) reveals negligible Fermi surface modifications, while physical property measurement system (PPMS) measurements uncover substantial changes in transport properties. Our study explores the microscopic mechanisms governing phase-dependent transport properties of KV$_2$Se$_2$O base on first-principles calculations. The spin canting driven by periodic spin modulation in the SDW phase reduces the magnetic symmetry of KV$_2$Se$_2$O. The resultant band degeneracy lifting and Fermi surface reconstruction induce the ``magnetic breakdown" phenomenon, which alters carrier trajectories, modifies carrier concentration, strengthens electron-hole compensation, and ultimately accounts for the contrasting magnetic-field-dependent Hall resistivity relative to the C-type AFM state. Our work proposes an innovative method for identifying the electronic structure evolution across phase transitions from transport signatures, providing a novel paradigm for altermagnets research.

cond-mat.mtrl-sci