arXiv subjects

Hongming Weng

Publications and source records attributed to Hongming Weng.

At least 37 records · Page 2Linked to original sources

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↗

arXiv2025

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↗

arXiv2025

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↗

arXiv2025

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↗

arXiv2025

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↗

arXiv2025

Ferroelectric switching of quantum anomalous Hall effects in MnBi2Te4 films

The integration of ferroelectric and topological materials offers a promising avenue for advancing the development of quantum material devices. In this work, we explore the strong coupling between topological states and ferroelectricity in the heterostructure formed by interfacing MnBi2Te4 (MBT) thin films and monolayer In2Te3. Our first-principles calculations demonstrate that the polarization direction in In2Te3 can strongly alter electronic band structures in the MBT/In2Te3 heterostructure, and even induces a topological phase transition between quantum anomalous Hall (C = 1) and trivial (C = 0) insulating states, originating from the change of band order induced by the switch of out-of-plane polarization. Our work highlights the promising potential of ferroelectric-topological heterostructures in aiding the development of reconfigurable quantum devices, and creating new possibilities for progress in advanced microelectronic and spintronic systems

cond-mat.mtrl-sci↗

arXiv2025

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↗

arXiv2025

Materials discovery acceleration by using condition generative methodology

With the rapid advancement of AI technologies, generative models have been increasingly employed in the exploration of novel materials. By integrating traditional computational approaches such as density functional theory (DFT) and molecular dynamics (MD), existing generative models, including diffusion models and autoregressive models, have demonstrated remarkable potential in the discovery of novel materials. However, their efficiency in goal-directed materials design remains suboptimal. In this work we developed a highly transferable, efficient and robust conditional generation framework, PODGen, by integrating a general generative model with multiple property prediction models. Based on PODGen, we designed a workflow for the high-throughput crystals conditional generation which is used to search new topological insulators (TIs). Our results show that the success rate of generating TIs using our framework is 5.3 times higher than that of the unconstrained approach. More importantly, while general methods rarely produce gapped TIs, our framework succeeds consistently, highlighting an effectively $\infty$ improvement. This demonstrates that conditional generation significantly enhances the efficiency of targeted material discovery. Using this method, we generated tens of thousands of new topological materials and conducted further first-principles calculations on those with promising application potential. Furthermore, we identified promising, synthesizable topological (crystalline) insulators such as CsHgSb, NaLaB$_{12}$, Bi$_4$Sb$_2$Se$_3$, Be$_3$Ta$_2$Si and Be$_2$W.

cond-mat.mtrl-sci↗

arXiv2025

Spectroscopic signatures of magnetization-induced band renormalization and strong spin-charge-lattice coupling in EuZn$_2$As$_2$

We report an infrared spectroscopy study of the antiferromagnetic (AFM) insulator EuZn$_2$As$_2$ over a broad frequency range, spanning temperatures both above and below the AFM transition $T_{\rm N} \simeq$ 20 K. The optical response reveals an insulating behavior, featuring two prominent infrared-active phonon modes at around 95 and 190 cm$^{-1}$, and two subtle absorption peaks at around 130 ($α$ peak) and 2700 cm$^{-1}$ ($β$ peak), along with a strong absorption edge rising around 9000 cm$^{-1}$ ($γ$ peak). Significantly, the temperature-dependent changes in these peaks show noticeable anomalies across the AFM transition, particularly the emergence of the $α$ peak and an unusual redshift of the $γ$ peak, suggesting a strong interaction between the charge excitations and the AFM order. Band structure calculations reveal that these anomalies arise from magnetization-induced band renormalizations, including shifts and foldings. Additionally, both phonon modes feature asymmetric Fano line shapes at low temperatures, with the 95 cm$^{-1}$ phonon mode exhibiting strong coupling to the fluctuations of Eu spins. These findings highlight a complex interplay of spin, charge, and lattice degrees of freedom in EuZn$_2$As$_2$.

cond-mat.mtrl-sci↗

arXiv2025

FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians

The electronic structure and interactions of kagome materials, such as the 1:1 (FeGe) and 1:6:6 (MgFe6Ge6) classes, are complicated and involve many orbitals and bands around the Fermi level. Current theoretical models treat the systems in an $s$-orbital kagome representation, unsuited and incorrect both quantitatively and qualitatively to the material realities. In this work, we lay the basis of a faithful framework of the electronic model for this large class of materials. We show that the complicated ``spaghetti" of electronic bands near the Fermi level can be decomposed into three groups of Fe d orbitals coupled to specific Ge orbitals via symmetry and chemical analysis. Such a decomposition allows for a clear analytical understanding (leading to different results than the simple s-orbital kagome models) of the flat bands in the system based on the S-matrix formalism of generalized bipartite lattices. Our three minimal Hamiltonians can reproduce the quasiflat bands, van Hove singularities, topology, and Dirac points close to the Fermi level, which we prove by extensive ab initio studies. We also obtain the interacting Hamiltonian for the d orbitals in FeGe using the constraint random phase approximation (cRPA) method, which faithfully describes the antiferromagnetic phase. We then use FeGe as a fundamental LEGO-like building block for a large family of 1:6:6 kagome materials, which can be obtained by doubling and perturbing the FeGe Hamiltonian. We apply the model to its kagome siblings FeSn and CoSn, and also MgFe6Ge6. We further extend the formalism developed for the 1:1 family to the 1:3:5 family AB3Z5 (A = K, Rb, Cs; B = Cr, V, Ti; Z = Sb, Bi), demonstrating the broad applicability of the LEGO-like building block approach. Our work serves as the first complete framework for the study of the interacting phase diagram of kagome compounds.

cond-mat.str-el↗

arXiv2025

High-Chern-number Quantum anomalous Hall insulators in mixing-stacked MnBi$_2$Te$_4$ thin films

Quantum anomalous Hall (QAH) insulators are characterized by vanishing longitudinal resistance and quantized Hall resistance in the absence of an external magnetic field. Among them, high-Chern-number QAH insulators offer multiple nondissipative current channels, making them crucial for the development of low-power-consumption electronics. Using first-principles calculations, we propose that high-Chern-number ($C>1$) QAH insulators can be realized in MnBi$_2$Te$_4$ (MBT) multilayer films through the combination of mixed stacking orders, eliminating the need for additional buffer layers. The underlying physical mechanism is validated by calculating real-space-resolved anomalous Hall conductivity (AHC). Local AHC is found to be predominantly located in regions with consecutive correct stacking orders, contributing to quasi-quantized AHC. Conversely, regions with consecutive incorrect stacking contribute minimally to the total AHC, which can be attributed to the varied interlayer coupling in different stacking configurations. Our work provides valuable insights into the design principle for achieving large Chern numbers, and highlights the role of stacking configurations in manipulating electronic and topological properties in MBT films and its derivatives.

cond-mat.mes-hall↗

arXiv2025

A Framework for Understanding Colossal Magnetoresistance and Complex Resistivity Behaviors in Magnetic Semiconductor

Colossal magnetoresistance (CMR) is commonly observed in magnetic semiconductors when an external magnetic field is applied, usually accompanied by anomalous resistivity peaks or humps which were previously considered as evidence of a metal-insulator transition (MIT). Previous research efforts primarily focused on elucidating the CMR effect in ferromagnetic semiconductor systems, which may be inapplicable to antiferromagnetic or ferrimagnetic systems. In our work, we propose a framework to unravel the mechanisms underlying the CMR related phenomenon in magnetic semiconductor, and apply it to the ferrimagnetic semiconductor Mn$_3$Si$_2$Te$_6$. A two-carrier model, with electron and hole carriers generated by thermal excitation across the magnetization-dependent band gap, is employed, which accurately reproduces the observed $ρ(B, T)$ curves. Additionally, the shift of $T_c$ (or the anomalous resistivity peak) with increasing direct currents, previously attributed to current control of the chiral orbital current (COC) state, is also reproduced within our framework by properly accounting for the Joule heating effects. Our work provides a quantitative methodology for analyzing and calculating the novel resistivity curves in magnetic semiconductors and clarifies the controversy surrounding the origins of CMR and the concomitant complex behaviors.

cond-mat.mtrl-sci↗

arXiv2025

Machine Learning on Multiple Topological Materials Datasets

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are developed to categorize materials into five distinct topological types, with the XGBoost model achieving an impressive 85.2% classification accuracy. By conducting generalization tests on different sub-datasets, differences are identified between the original datasets in terms of topological types, chemical elements, unknown magnetic compounds, and feature space coverage. Their impact on model performance is analyzed. Turning to the simpler binary classification between trivial insulators and nontrivial topological materials, three different approaches are also tested. Key characteristics influencing material topology are identified, with the maximum packing efficiency and the fraction of $\textit{p}$ valence electrons being highlighted as critical features.

cond-mat.mtrl-sci↗

arXiv2025

Manipulation of topological phase transitions and the mechanism of magnetic interactions in Eu-based Zintl-phase materials

Various topological phases, including topological insulators, topological semimetals, and topological superconductors, along with the controllable topological phase transitions, have attracted considerable attention due to their promising applications in spintronics and quantum computing. In this work, we propose two distinct methods for manipulating topological phase transitions in magnetic materials. First, by varying the strength of electron correlation effects, we induce a series of topological state transitions within the EuM$_2$X$_2$ (M = Zn, Cd; X = P, As, Sb) family of Zintl materials, including magnetic topological crystalline insulators (TCIs) and magnetic Dirac semimetals. Our findings indicate that strong electron correlation effects tend to influence the emergence of topological phases. Second, by reducing the electronegativity of the pnictogen X (from P to As and Sb), we observe a similar transition from trivial insulator to magnetic Dirac semimetal or magnetic TCI. This suggests that weaker electronegativity favors the emergence of topological phases. Furthermore, we establish a Heisenberg model to describe the magnetic interactions of the EuM$_2$X$_2$ system, based on which we perform Monte Carlo simulations of specific heat and magnetic susceptibility, yielding Néel temperatures that perfectly match experimental data. This suggests that the local magnetic moment framework provides an accurate description of the magnetization behavior in this family of materials. This work provides the potential for the experimental manipulation of topological phase transitions and their possible applications, while also enhancing the understanding of the magnetic interactions within the EuM$_2$X$_2$ system and offering a theoretical foundation for future applications in magnetism.

cond-mat.mtrl-sci↗

arXiv2025

DPmoire: A tool for constructing accurate machine learning force fields in moiré systems

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

cond-mat.mes-hall↗

arXiv2025

Observation of topological Anderson Chern insulator phase in MnBi$_4$Te$_7$ monolayer

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

cond-mat.mes-hall↗