arXiv subjects

Quansheng Wu

Publications and source records attributed to Quansheng Wu.

At least 37 records · Page 2Linked to original sources

arXiv2025

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↗

arXiv2025

Topological nontrivial berry phase in altermagnet CrSb

The study of topological properties in magnetic materials has long been one of the forefront research areas in condensed matter physics. CrSb, as a prototypical candidate material for altermagnetism, has attracted significant attention due to its unique magnetic properties. This system provides a novel platform for exploring the intrinsic relationship between altermagnetic order and exotic topological states. In this study, we combine systematic electrical transport experiments with first-principles calculations to investigate the possible realization mechanisms of topological semimetal states in CrSb and their manifestations in quantum transport phenomena. Our high field magneto-transport measurements reveal that the magnetoresistance of CrSb exhibits no sign of saturation up to 35 T, following a distinct power-law dependence with an exponent of 1.48. The nonlinear Hall resistivity further indicates a multiband charge transport mechanism. Under high magnetic fields, we observe pronounced Shubnikov-de Haas (SdH) quantum oscillations and discernible Zeeman-effect-induced band splitting at 1.6 K. Systematic Fermi surface and band calculations combined with Berry phase analysis confirm the nontrivial topological character of this material (with a Berry phase approaching π). These findings not only provide crucial experimental evidence for understanding the electronic structure of CrSb, but also establish an important foundation for investigating topological quantum states in altermagnets.

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

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

Intrinsic layer polarization and multi-flatband transport in non-centrosymmetric mixed-stacked multilayer graphene

Graphene multilayers exhibit electronic spectra that depend sensitively on both the number of layers and their stacking order. Beyond trilayer graphene, mixed stacking sequences (alternating Bernal and rhombohedral layers) give rise to multiple coexisting low-energy bands. Here we investigate ABCBC-stacked pentalayer graphene, a less-studied non-centrosymmetric mixed sequence. This stacking can be regarded as an ABC (rhombohedral) trilayer on top of an AB (Bernal) bilayer, so its low-energy band structure contains both a cubic band and a parabolic band that hybridize. In transport measurements, we observe an intrinsic band gap at charge neutrality whose magnitude changes asymmetrically under an applied perpendicular displacement field. This behavior reflects the spontaneous layer polarization inherent to the broken inversion symmetry and mirror symmetry. By tuning the displacement field and carrier density, we drive multiple Lifshitz transitions in the Fermi surface topology and realize Landau levels with different degeneracies arising from the multi-flatband system. Remarkably, a v = -6 quantum Hall state emerges at an exceptionally low magnetic field (~20 mT), indicating the interplay between spontaneous symmetry breaking and Berry curvatures. Our results establish mixed-stacked multilayer graphene as a tunable platform with various broken symmetries and multiple flatbands, suitable for exploring emergent correlated electronic states.

cond-mat.mes-hall↗

arXiv2025

TopoMAS: Large Language Model Driven Topological Materials Multiagent System

Topological materials occupy a frontier in condensed-matter physics thanks to their remarkable electronic and quantum properties, yet their cross-scale design remains bottlenecked by inefficient discovery workflows. Here, we introduce TopoMAS (Topological materials Multi-Agent System), an interactive human-AI framework that seamlessly orchestrates the entire materials-discovery pipeline: from user-defined queries and multi-source data retrieval, through theoretical inference and crystal-structure generation, to first-principles validation. Crucially, TopoMAS closes the loop by autonomously integrating computational outcomes into a dynamic knowledge graph, enabling continuous knowledge refinement. In collaboration with human experts, it has already guided the identification of novel topological phases SrSbO3, confirmed by first-principles calculations. Comprehensive benchmarks demonstrate robust adaptability across base Large Language Model, with the lightweight Qwen2.5-72B model achieving 94.55% accuracy while consuming only 74.3-78.4% of tokens required by Qwen3-235B and 83.0% of DeepSeek-V3's usage--delivering responses twice as fast as Qwen3-235B. This efficiency establishes TopoMAS as an accelerator for computation-driven discovery pipelines. By harmonizing rational agent orchestration with a self-evolving knowledge graph, our framework not only delivers immediate advances in topological materials but also establishes a transferable, extensible paradigm for materials-science domain.

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

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

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↗

arXiv2025

Polarization-induced Quantum Spin Hall Insulator and Topological Devices in InAs Quantum Wells

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

cond-mat.mtrl-sci↗

arXiv2025

Stacking-dependent Electronic and Topological Properties in van der Waals Antiferromagnet MnBi$_2$Te$_4$ Films

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

cond-mat.mtrl-sci↗

arXiv2024

Enhancing Large Language Models with Domain-Specific Knowledge: The Case in Topological Materials

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

cs.CL↗

arXiv2024

Simultaneous achievement of record-breaking colossal magnetoresistance and angular magnetoresistance in an antiferromagnetic semiconductor EuSe2

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

cond-mat.str-el↗