Showing 1–50 of 1,188 results for author: liu, C

Even-harmonic generation from topological edge states in generalized Su-Schrieffer-Heeger models

Authors: Chi-Ting Liu, J-S You, Hsiu-Chuan Hsu

Abstract: High-order harmonic generation (HHG) in solids has emerged as a powerful probe of symmetry and topological properties in quantum materials. In this work, we investigate the HHG response in one-dimensional solids with edge or midgap states under global and local illumination. We numerically compute the HHG spectrum for the Su-Schrieffer-Heeger (SSH) model with next-nearest-opposite sublattice hoppi… ▽ More High-order harmonic generation (HHG) in solids has emerged as a powerful probe of symmetry and topological properties in quantum materials. In this work, we investigate the HHG response in one-dimensional solids with edge or midgap states under global and local illumination. We numerically compute the HHG spectrum for the Su-Schrieffer-Heeger (SSH) model with next-nearest-opposite sublattice hopping, dubbed the extended SSH (ESSH) model, and the Rice-Mele model, a one-dimensional system with broken inversion symmetry introduced via staggered on-site potentials. By contrasting the spectral features of the ESSH and Rice-Mele models under global illumination, our analysis reveals that although midgap states provide additional pathways for transitions, the resulting interference is destructive, leading to spectral features distinct from those of edge states. Furthermore, when a single boundary of the topological insulator is locally illuminated, the HHG spectrum of the edge states exhibits vanishing odd harmonics, leaving even harmonics dominant in the spectrum. We identify this even-harmonic selection rule as a consequence of the zero-energy character of the edge states and the particle-hole symmetry of the system, which enforces even field parity of the zero-mode response. These findings reveal that the spatial location of the laser illumination offers a route to control the symmetry of the system, thereby selectively suppressing or enhancing even- and odd-order harmonics in low-dimensional nanostructures. △ Less

Submitted 22 August, 2026; originally announced August 2026.

Signatures of a light-induced exciton condensate exhibiting BEC-BCS crossover

Authors: Khanh Duy Nguyen, Gabriele Berruto, Yunhe Bai, Thomas Marchese, Woojoo Lee, Haoran Lin, Jiangang Yang, Chong Liu, Y. Shirley Meng, Shuolong Yang

Abstract: Exciton condensates provide a platform to study quasiparticle pairing, Bose-Einstein condensation-Bardeen-Cooper-Schrieffer (BEC-BCS) crossover, and excitonic topological phenomena. Achieving a nonequilibrium exciton condensate allows the ultimate tunability of these emergent phenomena. Yet, evidence of a light-induced, nonequilibrium exciton condensate and its BEC-BCS crossover remains elusive. H… ▽ More Exciton condensates provide a platform to study quasiparticle pairing, Bose-Einstein condensation-Bardeen-Cooper-Schrieffer (BEC-BCS) crossover, and excitonic topological phenomena. Achieving a nonequilibrium exciton condensate allows the ultimate tunability of these emergent phenomena. Yet, evidence of a light-induced, nonequilibrium exciton condensate and its BEC-BCS crossover remains elusive. Here, we use time- and angle-resolved photoemission spectroscopy to demonstrate signatures of a non-equilibrium exciton condensate and its BEC-BCS crossover in monolayer MnBi2Te4. Following optical excitation, a distinctive hole-like dispersion representing excitons emerges and persists for >20 ps. Strikingly, energy-domain sharpening in the valence band occurs 2 ps after time zero and exhibits a sharp onset at a threshold pump fluence of 0.84 mJ/cm2. The delayed and strongly nonlinear response is difficult to reconcile with transient field effects or conventional carrier-induced band shifts but is consistent with a model of exciton condensation governed by a Berezinskii-Kosterlitz-Thouless transition. The estimated threshold exciton density agrees quantitatively with the Nelson-Kosterlitz critical density. At higher fluences, the exciton feature develops a camel-back-shaped dispersion, consistent with the BEC-BCS crossover in the condensate framework. Our work establishes ultrathin MnBi2Te4 as a model system for studying nonequilibrium exciton condensates with a connection to superconductivity and exciton-driven topological phases. △ Less

Submitted 20 August, 2026; originally announced August 2026.

Comments: 25 pages, 5 figures

Exact Matching-Polynomial Solution of the Periodic Baxter-Fendley $Z_N$ Clock Chain

Authors: Yuguan Li, D. C. Liu, Murray T. Batchelor

Abstract: The periodic non-Hermitian Baxter-Fendley $Z_N$ clock chain has lacked a complete finite-size spectral solution, whereas its open-chain counterpart admits a solution in terms of independent quasienergies. For the periodic model we show that the operator-valued matching polynomial associated with its cyclic Weyl algebra simultaneously generates a set of conserved quantities, including the Hamiltoni… ▽ More The periodic non-Hermitian Baxter-Fendley $Z_N$ clock chain has lacked a complete finite-size spectral solution, whereas its open-chain counterpart admits a solution in terms of independent quasienergies. For the periodic model we show that the operator-valued matching polynomial associated with its cyclic Weyl algebra simultaneously generates a set of conserved quantities, including the Hamiltonian, and realizes a cyclic $τ^{(2)}$ Yang-Baxter transfer matrix. Root-of-unity closure yields a finite system of polynomial spectral equations in each charge sector, which reproduces the complete finite-size energy spectrum counted with algebraic multiplicity. As a first application of this result, we show that Newton continuation of these equations provides a practical numerical route to the periodic ground-state energy without enumerating the full spectrum. For homogeneous chains the thermodynamic seam response yields a criterion for boundary-induced criticality; for $N=3$ it predicts two reciprocal critical couplings with singular ground-state curvature, in contrast to the single self-dual open boundary critical point. △ Less

Submitted 19 August, 2026; originally announced August 2026.

Comments: 8 pages, 2 figues, plus Supplemental Material

Writing and erasing skyrmions by single ultrafast laser pulses in monolayer Janus 2D magnets

Authors: Guangyao Miao, Yonglong Ga, Chang Liu, Pan Chen, Yichen Jin, Florian Kronast, Wenxin Cheng, Zhaoqing Ding, Kai Hu, Zongnan Zhang, Nikolai Severin, Chenxi Meng, Patil Shubhada, Sergio Valencia, Meng Meng, Qinlin Guo, Xiaoran Liu, Jiandi Zhang, Yangmu Li, Carlos-Andres Palma, Jürgen P. Rabe, Hongxin Yang, Weihua Wang, Jiandong Guo

Abstract: Skyrmions in 2D magnets are promising candidates for nonvolatile, low-power, and high-density spintronic memories. However, their experimental realization at the 2D limit remains challenging, owing to the difficulty in engineering the required chiral magnetic interactions. Here, we report the creation and direct imaging of Néel-type skyrmions in Janus 2D chromium chalcogenides using synchrotron X-… ▽ More Skyrmions in 2D magnets are promising candidates for nonvolatile, low-power, and high-density spintronic memories. However, their experimental realization at the 2D limit remains challenging, owing to the difficulty in engineering the required chiral magnetic interactions. Here, we report the creation and direct imaging of Néel-type skyrmions in Janus 2D chromium chalcogenides using synchrotron X-ray photoemission electron microscopy, and scanning nitrogen-vacancy magnetometry, which exhibit field-free stability, nonvolatility, and size tunability. First-principles calculations and micromagnetic simulations reveal that Janus-surface-induced inversion-symmetry breaking enhances the Dzyaloshinskii-Moriya interaction, providing the microscopic mechanism for skyrmion stabilization and tunability. We further achieve reversible skyrmion writing and erasing using a single ultrafast laser pulse in a magnetic field as low as 300 Oe, demonstrating the excellent manipulability of this 2D magnetic system. These results establish Janus engineering as a route to creating and manipulating nonvolatile skyrmions in atomically thin magnets, with implications for skyrmion-based low-power spintronic devices. △ Less

Submitted 18 August, 2026; originally announced August 2026.

Dimensionality Mismatch Enables Decoupled Heat and Charge Transport

Authors: Luman Shang, Shuming Zeng, Chenhan Liu, Yu Wu

Abstract: Decoupling heat and charge transport is a key challenge in thermoelectrics. Here, we identify a route to spatially separate phonon and carrier transport in quasi-one-dimensional materials through high-throughput screening of the Materials Project database. Representative Sn$_2$S$_3$ and SbTeI exhibit a strong-intrachain--weak-interchain bonding hierarchy that favors phonon propagation along the ch… ▽ More Decoupling heat and charge transport is a key challenge in thermoelectrics. Here, we identify a route to spatially separate phonon and carrier transport in quasi-one-dimensional materials through high-throughput screening of the Materials Project database. Representative Sn$_2$S$_3$ and SbTeI exhibit a strong-intrachain--weak-interchain bonding hierarchy that favors phonon propagation along the chains while suppressing transverse lattice heat transport. In contrast, transverse valence-band states provide effective interchain electronic coupling and relatively light hole transport. This mismatch between lattice and electronic transport dimensionalities produces an inverted thermal--electrical anisotropy. Across the screened candidates, interchain lattice thermal conductivity is strongly suppressed, whereas hole transport remains weakly anisotropic or even favors the interchain direction. For SbTeI, this decoupling yields a maximum $zT$ of approximately 2.1 near 900~K. These results establish dimensionality mismatch as a general strategy for decoupling phonon and carrier transport in thermoelectric materials. △ Less

Submitted 17 August, 2026; originally announced August 2026.

200 mm Wafer-Scale Monolithic 3D Integration of Atomic Layer-Deposited Oxide Semiconductors

Authors: Chang Niu, Linjia Long, Luqi Zheng, Shuting Du, Jian-Yu Lin, Kisoo Nam, Zehao Lin, Chang Liu, Juanjuan Lu, Haiyan Wang, Haitong Li, Peide D. Ye

Abstract: Monolithic 3D (M3D) integration offers a pathway to overcome the scaling limits of conventional silicon complementary metal-oxide-semiconductor (CMOS) technology by extending dense vertical stacking of multifunctional logic and memory devices. Here, we demonstrate wafer-scale M3D integration of three tiers of atomic-layer-deposited (ALD) indium oxide (InOx)-based devices (>100,000 fabricated), inc… ▽ More Monolithic 3D (M3D) integration offers a pathway to overcome the scaling limits of conventional silicon complementary metal-oxide-semiconductor (CMOS) technology by extending dense vertical stacking of multifunctional logic and memory devices. Here, we demonstrate wafer-scale M3D integration of three tiers of atomic-layer-deposited (ALD) indium oxide (InOx)-based devices (>100,000 fabricated), including ferroelectric, enhancement-mode, and depletion-mode field-effect transistors, on 200 mm silicon wafers. We achieve threshold voltage standard deviation as low as 0.04 V, average electron mobility up to 91.6 cm2V-1s-1, and fully functional cross-tier circuits. A four-tier 3D computing-in-memory (CIM) accelerator targeting large language model workloads is developed using a custom InOx process design kit, delivering 1.4x to 2.9x speedup and comparable energy-delay product improvements over 2D baselines. These results establish ALD InOx M3D integration as a scalable and CMOS-compatible platform for next-generation artificial intelligence hardware and advanced electronics. △ Less

Submitted 10 August, 2026; originally announced August 2026.

Supercurrent effect in a charge density wave intertwined superconductor

Authors: Zhen Zhu, Wei Cheng, Dang Liu, Pengyu Hu, Yi Yang, Qiaoyan Yu, Shasha Xue, Ruijun Xi, Xingsen Chen, Jice Sun, Dandan Guan, Yaoyi Li, Shiyong Wang, Canhua Liu, Zhuan Xu, Xin Liu, Hao Zheng, Jinfeng Jia

Abstract: The energy-momentum (E-k) dispersion of quasiparticles constitutes a fundamental concept in condensed matter systems. The ability to modify the E-k dispersion, exemplified by supercurrent-induced Doppler shifts of Bogoliubov quasiparticle spectra in superconductors, enables manipulation of various emergent quantum properties. However, investigations into the supercurrent effect on superconductors… ▽ More The energy-momentum (E-k) dispersion of quasiparticles constitutes a fundamental concept in condensed matter systems. The ability to modify the E-k dispersion, exemplified by supercurrent-induced Doppler shifts of Bogoliubov quasiparticle spectra in superconductors, enables manipulation of various emergent quantum properties. However, investigations into the supercurrent effect on superconductors intertwined with charge orders remain scarce. Here, we report that the Meissner current, generated by the diamagnetic response to an applied in-plane magnetic field, can tailor Bogoliubov quasiparticle excitations at the precursor charge density wave (CDW) vectors. Our scanning tunneling spectroscopic imaging reveals a field-driven symmetry breaking of CDW modulations, specifically a C3v-to-Cs transition, in superconducting NbSe2. Model calculations suggest that the observed anisotropy originates from a selective Doppler-shift-induced E-k dispersion reconstruction. Furthermore, altering the field direction enables on-demand tuning of anisotropic CDW modulations and visualization of their momentum-space distribution. These results highlight a novel mechanism for controlling emergent electronic phases through momentum-space engineering. △ Less

Submitted 23 July, 2026; originally announced July 2026.

Comments: Main text: 20 pages, 4 figures; Supplementary Information: 27 pages, 17 figures

Journal ref: Nature Communications 17, 7009 (2026)

Visualizing Microwave-Driven Dynamics of Antiskyrmions and Surface Skyrmions

Authors: Zhuolin Li, Daisuke Nakamura, Spencer Reisbick, Chuhang Liu, Myung-Geun Han, Kosuke Karube, Wataru Koshibae, Naoto Nagaosa, Yasujiro Taguchi, Yimei Zhu, Yoshinori Tokura, Xiuzhen Yu

Abstract: Microwaves provide coherent access to low-energy excitations and serve as effective probes of high-frequency spin dynamics in quantum and magnetic systems. For topological spin textures, microwave excitation is expected to generate rich collective responses, yet direct real-space observation of ultrafast dynamics remains limited. Here we use time-resolved Lorentz transmission electron microscopy t… ▽ More Microwaves provide coherent access to low-energy excitations and serve as effective probes of high-frequency spin dynamics in quantum and magnetic systems. For topological spin textures, microwave excitation is expected to generate rich collective responses, yet direct real-space observation of ultrafast dynamics remains limited. Here we use time-resolved Lorentz transmission electron microscopy to visualize microwave-driven dynamics in a hybrid antiskyrmion structure composed of a central antiskyrmion and surface skyrmions. We resolve the picosecond evolution of antiskyrmion area and second-harmonic signals, evidencing nonlinear responses of spin textures under microwave excitations. We track the core motions of the antiskyrmion and surface skyrmions, which follow distinct trajectories while sharing the same rotational sense. Micromagnetic simulations reproduce the key observations and associate the dynamic modes with the spatial modulation of the core profile along the thickness. These achievements establish ultrafast electron microscopy as a powerful real-space approach for probing high-frequency microwave-driven dynamics of topological magnetic solitons. △ Less

Submitted 22 July, 2026; originally announced July 2026.

Complete Hierarchy of Nonrelativistic Odd-Parity Spin Splitting in Collinear Magnets

Authors: Yichen Liu, Junxi Yu, Pu Zhang, Cheng-Cheng Liu

Abstract: Momentum-dependent nonrelativistic spin splitting provides a symmetry fingerprint of collinear magnets and can govern unconventional electronic, magnonic, and transport phenomena. Whereas even-parity $s$-, $d$-, $g$-, and $i$-wave splittings in collinear magnets have been extensively studied, odd-parity counterparts remain unexplored beyond the $p$-wave and $f$-wave classes. Here, using group theo… ▽ More Momentum-dependent nonrelativistic spin splitting provides a symmetry fingerprint of collinear magnets and can govern unconventional electronic, magnonic, and transport phenomena. Whereas even-parity $s$-, $d$-, $g$-, and $i$-wave splittings in collinear magnets have been extensively studied, odd-parity counterparts remain unexplored beyond the $p$-wave and $f$-wave classes. Here, using group theory, we establish the complete classification of odd-parity spin splitting in collinear magnets. We show that, in addition to the $p$-wave and $f$-wave forms, $h$- and $k$-wave splittings with $\ell=5$ and $7$ are allowed, while $m$-wave splitting with $\ell=9$ constitutes the upper bound. We derive a complete mapping from crystallographic point-group irreducible representations to the lowest-order odd-parity basis functions and formulate the coupling rule between a symmetry-breaking axial field and the parent Néel order that selects the induced odd-parity class. We further construct minimal lattice models that realize $h$-, $k$-, and $m$-wave splitting. Guided by this classification, we screen the MAGNDATA database and show that circularly polarized light can drive the $\mathcal{PT}$-symmetric antiferromagnets Fe$_2$TeO$_6$ and MgFe$_6$Ge$_6$ into $h$-wave and $k$-wave phases, respectively, exhibiting the hallmark spin splittings in both electronic bands and magnon spectra. Symmetry analysis and Berry-curvature calculations show that collinear odd-parity magnets of both $h$- and $k$-wave allow an anomalous Hall response, whereas the $m$-wave class forbids it. Together, these results complete the partial-wave hierarchy of odd-parity spin splitting in collinear magnets and establish symmetry criteria for anomalous transport in the high-partial-wave classes. △ Less

Submitted 21 July, 2026; originally announced July 2026.

Comments: 9 pages, 4 figures, and 2 tables

Rotation topological states: theory and material realization

Authors: Chun-Xue Liu, Yilin Han, Runze Li, Yulong Liu, Zhi-Ming Yu

Abstract: The conventional characterization of topological materials relies on topological invariants calculated from the entire set of occupied bands. However, when a system possesses rotational symmetry, the occupied Hilbert space can be decomposed into multiple subspaces labeled by distinct rotation eigenvalues. We show that this decomposition reveals hidden topological states characterized by a novel… ▽ More The conventional characterization of topological materials relies on topological invariants calculated from the entire set of occupied bands. However, when a system possesses rotational symmetry, the occupied Hilbert space can be decomposed into multiple subspaces labeled by distinct rotation eigenvalues. We show that this decomposition reveals hidden topological states characterized by a novel $\mathbb{Z}_2^n$ topological invariant, where $n$ is the number of subspaces, while the conventional $\mathbb{Z}_2$ invariant may fail to detect the topology hidden in the rotation subspaces. Remarkably, time-reversal symmetry pairs conjugate rotation eigenvalues and guarantees that the two subspaces have the same $\mathbb{Z}_2$ invariants, making the topology always hidden from the conventional global invariant. We formulate the theory of rotation-subspace topology and demonstrate its material realization in bulk CsCl. Using first-principles calculations and symmetry analysis, we show that bulk CsCl, which is diagnosed as topologically trivial by the conventional approach, features a nontrivial $\mathbb{Z}_2^3$ invariant along the $Γ$-R path and a nontrivial $\mathbb{Z}_2^4$ invariant along the $Γ$-Z and M-R paths, leading to double Weyl points on the (111) and (001) surfaces, respectively. The subspace $\mathbb{Z}_2^n$ invariant proposed here serves as a necessary refinement for symmetry-protected topological phases and will facilitate the identification of a large class of topological states overlooked by existing diagnostics. △ Less

Submitted 15 July, 2026; originally announced July 2026.

Discovery of a symmetry-driven electronic cascade in a $d$-wave altermagnet

Authors: Zhouyi Yin, Zheng Shi, Shuxuan Zhang, Changchao Liu, Xingkai Cheng, Fayuan Zhang, Han-Bin Deng, Jia-Xin Yin, Chaoyu Chen, Guang-Han Cao, Junwei Liu, Yue Zhao

Abstract: Altermagnets host magnetic compensation together with non-relativistic spin-split bands, a coexistence enabled by crystal symmetry. Yet whether and how crystal symmetry organizes collective electronic order remains largely unexplored. Here we uncover a symmetry-driven cascade of finite-$q$ charge order in a $d$-wave altermagnet Rb$_{1-δ}$V$_2$Te$_2$O, using phase-resolved scanning tunneling micros… ▽ More Altermagnets host magnetic compensation together with non-relativistic spin-split bands, a coexistence enabled by crystal symmetry. Yet whether and how crystal symmetry organizes collective electronic order remains largely unexplored. Here we uncover a symmetry-driven cascade of finite-$q$ charge order in a $d$-wave altermagnet Rb$_{1-δ}$V$_2$Te$_2$O, using phase-resolved scanning tunneling microscopy. A primary density-wave instability drives an initial electronic reconstruction, followed by the emergence of a nematic component and an off-axis modulation with wave vectors geometrically tied to the preceding orders. Phase-resolved spectroscopy distinguishes these components through separate contrast-inversion energies and maps out branch-selective spectral-weight redistribution within the off-axis mode. Together with doping and temperature evolution, these observations establish a highly coordinated hierarchy of coupled density-wave instabilities, consistent with successive symmetry lowering. This multi-component hierarchy can be well described in the Landau framework through sequential softening of the charge orders, where bilinear coupling to their compatible octupolar partners at the lower-symmetry stages enables mutual stabilization within an intertwined charge-multipole state. Such a transparent realization of a charge-order cascade shows how altermagnetic symmetry can extend beyond band formation to organize collective electronic order, offering a new perspective on emergent many-body states in correlated quantum materials. △ Less

Submitted 13 July, 2026; originally announced July 2026.

Comments: 26 pages, 11 figures. Comments are welcome

Lifshitz-Kosevich Theory of Anomalous Landau Levels in Topological Flat Bands

Authors: Chao-Xing Liu

Abstract: In conventional metals, quantum oscillations arise from Landau quantization of Fermi-surface cyclotron orbits, whose dynamics are governed by the Fermi velocity and cyclotron effective mass within Lifshitz-Kosevich (LK) theory. A perfectly flat band, by contrast, has vanishing group velocity, which would naively imply an infinite cyclotron mass and complete thermal suppression of quantum oscillati… ▽ More In conventional metals, quantum oscillations arise from Landau quantization of Fermi-surface cyclotron orbits, whose dynamics are governed by the Fermi velocity and cyclotron effective mass within Lifshitz-Kosevich (LK) theory. A perfectly flat band, by contrast, has vanishing group velocity, which would naively imply an infinite cyclotron mass and complete thermal suppression of quantum oscillations. Yet topological flat bands can support anomalous Landau levels (LLs) whose finite-field spacing is generated by quantum geometry rather than band curvature, allowing quantum oscillations to persist. This work addresses how such anomalous flat-band LLs behave within the LK framework and whether their thermal damping can reveal quantum geometric information. Using a minimal model with exactly flat topological bands, we derive an LK theory for these anomalous LLs and analyze fixed-density magnetization oscillations. The resulting oscillations exhibit a finite LK effective mass that is substantially larger than the normal-band value and possesses a strong magnetic-field dependence. In the weak-field limit, this anomalous mass reflects the quantum geometric origin of the LL spacing and scales inversely with both the magnetic field and the trace of the quantum metric. Thus, thermal damping of flat-band quantum oscillations directly measures the quantum metric, establishing quantum oscillations as a probe to flat-band quantum geometry. △ Less

Submitted 8 August, 2026; v1 submitted 11 July, 2026; originally announced July 2026.

Comments: 5 pages, 4 figures

Visualizing modified spin-wave wavefronts near magnetic defects and domains using nitrogen-vacancy centers

Authors: Wenxin Cheng, Chang Liu, Dekun Shen, Jiaxin Li, Shangyuan Wang, Hongyu Wang, Miming Cai, Jihao Xia, Peng Chen, Caihua Wan, Ka Shen, Xiufeng Han, Yuelin Zhang, Jinxing Zhang, Yangmu Li

Abstract: Direct, real-space imaging of spin-wave propagation and wavefronts in magnetic materials is crucial for advancing both fundamental understanding of spin dynamics and the development of functional devices. This, however, remains a significant challenge, especially in materials with complex magnetic characteristics at the nanoscale. Here, we employ scanning nitrogen-vacancy center spectroscopy to ac… ▽ More Direct, real-space imaging of spin-wave propagation and wavefronts in magnetic materials is crucial for advancing both fundamental understanding of spin dynamics and the development of functional devices. This, however, remains a significant challenge, especially in materials with complex magnetic characteristics at the nanoscale. Here, we employ scanning nitrogen-vacancy center spectroscopy to achieve visualization of spin waves in two archetypical magnetic films: yttrium-iron-garnet and lanthanum strontium manganese oxide. We reveal a wavelength-dependent spin-wave filtering effect near point-like magnetic scatterers and a modified spin wavefront in antiferromagnetically coupled stripe domains. The spin-wave characteristics are explained using micromagnetic simulations and analytical calculations. These findings point to possible fine control of spin-wave propagation near complex magnetic structures and extend the scope of spin-wave imaging based on nitrogen-vacancy centers beyond uniform magnets. △ Less

Submitted 7 July, 2026; originally announced July 2026.

Optimal parameterization of nonequilibrium generalized master equations from discrete-time experimental data

Authors: Chih-Wei Joshua Liu, Jérémie Klinger, Grant M. Rotskoff

Abstract: Kinetic analyses of experiments often require coarse-grained descriptions, but complex systems rarely conform to the widely used modeling assumptions of Markovianity and thermodynamic equilibrium. Memory is indeed a general and often inevitable consequence of coarse-graining. Markov state models (MSMs) are a popular choice of coarse-grained description, but require microstate assignments -- which… ▽ More Kinetic analyses of experiments often require coarse-grained descriptions, but complex systems rarely conform to the widely used modeling assumptions of Markovianity and thermodynamic equilibrium. Memory is indeed a general and often inevitable consequence of coarse-graining. Markov state models (MSMs) are a popular choice of coarse-grained description, but require microstate assignments -- which are rarely experimentally tunable -- to macrostates that minimize memory. Generalized master equations (GMEs) circumvent this limitation of MSMs by explicitly capturing memory. However, GMEs are difficult to parameterize and usually formally approximate in the experimentally relevant discrete-time setting. Here we introduce a maximum-likelihood-based procedure to parameterize formally exact, physically feasible, discrete-time generalized master equations from experiments and simulations in and out of equilibrium. By adapting algorithms typically used in optimal transport, we construct physical-constraint-satisfying conditional-maximum-likelihood estimators of both exact Nakajima-Zwanzig memory kernels and time-convolutionless GME propagators in discrete time. Applying these estimators to three examples -- experimental recordings of Förster-resonance energy-transfer in an ion channel, experimental nanoparticle tracking of a processive molecular motor, and simulated folding of a benchmark protein domain -- we recover kinetic parameters including relaxation rates, irreversibilities, dwell times, and first-passage times. These results establish discrete-time GMEs as a physically and statistically principled alternative to MSMs for kinetic analyses of experimental and simulated biomolecular systems. △ Less

Submitted 26 June, 2026; originally announced June 2026.

Comments: 26 pages, 5 figures

Residual orbital magnetization governs the anomalous Hall effect in altermagnets

Authors: Yufei Zhao, Yiyang Jiang, Kamal Das, Chao-Xing Liu, Binghai Yan

Abstract: In altermagnets that exhibit anomalous Hall effect, the small remanent magnetization exists but has been treated as too small to be relevant to the Hall response. In this work, we point out that this dismissal is incomplete because the generalized Středa relation ties the intrinsic anomalous Hall conductivity ($σ_{xy}$) to the orbital magnetization ($M_z$, the topological component from the modern… ▽ More In altermagnets that exhibit anomalous Hall effect, the small remanent magnetization exists but has been treated as too small to be relevant to the Hall response. In this work, we point out that this dismissal is incomplete because the generalized Středa relation ties the intrinsic anomalous Hall conductivity ($σ_{xy}$) to the orbital magnetization ($M_z$, the topological component from the modern orbital magnetization) by $σ_{xy}=-e\frac{\partial M_z}{\partial μ}$. We reveal a microscopic mechanism to generate net orbital moment from the interplay of local crystal field and spin-orbit coupling for MnTe-type altermagnets, in which the magnetic anisotropy generates weak net magnetization without invoking exchange between neighboring spins (e.g., Dzyaloshinskii-Moriya interaction). Our work indicates that residual orbital and spin magnetization is an intrinsic thermodynamic property that governs anomalous transport in unconventional antiferromagnets, including altermagnets and noncollinear antiferromagnets. △ Less

Submitted 24 June, 2026; originally announced June 2026.

Comments: 6 pages, 2 figures

Breaking Bottlenecks in Solid Electrolyte Discovery with Large Artificial Intelligence Models

Authors: Eric Jianfeng Cheng, Min Hong, Zhiquan Zeng, Chuanyu Liu, Qian Wang, Melissa Jane Meadowcroft, Vlad Badilita, Carlos Miguel Costa, Senentxu Lanceros-Méndez, Ying Li, Chenyao Ma, Weibo Gong, Surendra Martha, Aloysius Soon, Piao Ma, Di Zhang, Teguh Ariyanto, Sudaryanto, Hiroshi Kakinuma, Jie Zhao, Jiayu Peng, Pengfei Ou, Jun Lu, Shin-ichi Orimo, Hao Li

Abstract: Solid electrolytes (SEs) are central to next-generation metal batteries, yet their discovery remains constrained by fragmented data, limited transferability of simulations, and slow experimental iteration. Unlike catalysis, where surface reactivity dominates, SEs require simultaneous optimization of bulk ion transport, defect chemistry, mechanical integrity, and interfacial stability. Here, we out… ▽ More Solid electrolytes (SEs) are central to next-generation metal batteries, yet their discovery remains constrained by fragmented data, limited transferability of simulations, and slow experimental iteration. Unlike catalysis, where surface reactivity dominates, SEs require simultaneous optimization of bulk ion transport, defect chemistry, mechanical integrity, and interfacial stability. Here, we outline a framework for autonomous SE discovery enabled by large artificial intelligence (AI) models, including machine learning interatomic potentials (MLIPs) and large language models (LLMs). We discuss the evolution from static materials databases to dynamic, self-updating knowledge systems, the role of MLIPs in bridging density functional theory (DFT) and long-timescale ion migration, and the emergence of LLMs as engines for literature mining, hypothesis generation, and scientific reasoning. We further describe a closed-loop architecture integrating AI-driven candidate design, multiscale simulation, uncertainty-aware selection, and experimental validation. Such systems shift SE research from intuition-guided exploration to data-informed, self-improving cycles. We conclude by highlighting challenges in data standardization, interfacial complexity, and reproducibility, and we propose design principles for building autonomous laboratories for solid-state battery materials. △ Less

Submitted 23 June, 2026; originally announced June 2026.

Comments: 54 pages, 6 figures. Perspective article

The limits of interpretability in multiple linear regression

Authors: Anand Sharma, Chen Liu, Daniele Coslovich, Misaki Ozawa

Abstract: Interpreting machine-learning models has attracted increasing attention, particularly in the physical sciences, where one often seeks to understand the underlying mechanisms rather than merely make predictions. Multiple linear regression is often regarded as an interpretable alternative to more complex models, such as deep neural networks, because its predictions are expressed as explicit weighted… ▽ More Interpreting machine-learning models has attracted increasing attention, particularly in the physical sciences, where one often seeks to understand the underlying mechanisms rather than merely make predictions. Multiple linear regression is often regarded as an interpretable alternative to more complex models, such as deep neural networks, because its predictions are expressed as explicit weighted sums of input features. However, when input features are strongly correlated, namely in the presence of multicollinearity, the learned weights can exhibit large dataset-to-dataset fluctuations and oscillatory behavior across physically similar features, making their interpretation difficult or even impossible. Although the instability of the weights under multicollinearity is well known in statistics, its consequences for physical interpretation, in particular its connection to oscillatory weights across physically similar features, have not been systematically clarified. Here, we theoretically discuss the mechanism behind this loss of interpretability by analyzing the eigenmodes of the feature correlation matrix. We show that small-eigenvalue modes associated with multicollinearity amplify fluctuations in the weights and generate oscillatory patterns that do not necessarily reflect meaningful contributions. We test this theoretical picture numerically on physics datasets and show that Ridge regularization suppresses these unstable modes, although the resulting weights must still be interpreted with caution. We further confirm the generality of our findings beyond physics by analyzing a diverse collection of publicly available datasets. Our results clarify why, in the presence of multicollinearity, physical interpretation can remain difficult even for linear regression models. △ Less

Submitted 14 June, 2026; originally announced June 2026.

Comments: 23 pages, 8 figures

Selective stabilization of antiferromagnetic orders in FeTe films via local strain engineering

Authors: Hao Xu, Jing Jiang, Xuesong Gai, Haicheng Lin, Kai Liu, Zhong-Yi Lu, Kai Chang, Chong Liu

Abstract: The parent compound FeTe hosts a complex magnetic landscape that is highly susceptible to lattice distortions. Although theoretical models have predicted a bicollinear to dimer antiferromagnetic (AFM) phase transition under tensile strain, its experimental realization and deterministic control has remained elusive owing to severe magnetic frustration. Here, combining high-resolution scanning tunne… ▽ More The parent compound FeTe hosts a complex magnetic landscape that is highly susceptible to lattice distortions. Although theoretical models have predicted a bicollinear to dimer antiferromagnetic (AFM) phase transition under tensile strain, its experimental realization and deterministic control has remained elusive owing to severe magnetic frustration. Here, combining high-resolution scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we demonstrate the selective stabilization of bicollinear and dimer AFM orders in few-layer FeTe films via local uniaxial strain engineering. By mapping the strain fields near dislocation areas in FeTe films and FeTe/FeSe heterostructures, we establish a direct correspondence between specific strain components and the resulting magnetic ground states. We find that uniaxial compression along the Fe-Fe next-nearest-neighbor direction stabilizes the bicollinear AFM order, with the stripe orientation aligning parallel to the compression axis. Crucially, we report the experimental realization of the long-range dimer AFM order, which emerges under anisotropic strain along the Fe-Fe nearest-neighbor direction. This phase manifests as a distinct $\sqrt{2} \times \sqrt{2}$ electronic reconstruction and shares a common Neel temperature with the bicollinear phase. Our findings reveal that anisotropic strain effectively lifts the magnetic degeneracy among competing states. This work provides a robust strategy for the manipulation of elusive magnetic orders and offers insights into the interplay between lattice, spin, and electronic degrees of freedom in iron-based superconductors. △ Less

Submitted 11 June, 2026; originally announced June 2026.

Quantum resource localizability transitions in deep thermalization

Authors: Xiaozhou Feng, Chang Liu, Zihan Cheng, Wen Wei Ho, Matteo Ippoliti

Abstract: We investigate how quantum resource constraints affect deep thermalization, the emergence of universal local wavefunction distributions from partial measurements of a quantum many-body state. Quantum resources, such as non-stabilizerness (magic), coherence, asymmetry, imaginarity, and non-Gaussianity, are essential for quantum information processing, and constraints on their global abundance can r… ▽ More We investigate how quantum resource constraints affect deep thermalization, the emergence of universal local wavefunction distributions from partial measurements of a quantum many-body state. Quantum resources, such as non-stabilizerness (magic), coherence, asymmetry, imaginarity, and non-Gaussianity, are essential for quantum information processing, and constraints on their global abundance can reshape these emergent distributions. To address this question, we develop a unified framework for deep thermalization within general quantum resource theories (QRTs). Our central result is that QRTs fall into two classes: ``smoothly localizable'' (SL) QRTs, where the resource content of local post-measurement states changes continuously with the global resource density, set by the initial state and measurement basis, yielding continuously tunable wavefunction distributions; and ``threshold localizable'' (TL) QRTs, where the local resource content jumps discontinuously from minimal to near-maximal past a critical global resource threshold, producing a sharp transition between a resourceless, ``deep-ergodicity breaking'' distribution and a resourceful, maximally random one. We trace this SL-TL dichotomy to an information-theoretic mechanism, block sharpening: by viewing each QRT as coherence between blocks in Hilbert space, we show that the local resource content depends on the measurement's ability to collapse an initial superposition into a single resourceless block. Our theory is analytically tractable and quantitatively predicts the phase boundaries across all studied QRTs, which we validate with extensive numerical simulations. Finally, we highlight two consequences: a novel magic transition in zero-rate quantum error-correcting codes--previously believed to occur only at finite rates--and new implications for quantum resource certification protocols based on post-measurement state ensembles. △ Less

Submitted 7 June, 2026; originally announced June 2026.

Comments: 29+6 pages,10 figures

Curvature-driven revival of charge density waves in non-Euclidean space

Authors: Zhipeng Song, Zeyu Liu, Junde Liu, Yi Biao, Anning Yang, Qian Fang, Mojun Pan, Chen Liu, Jiaou Wang, Tian Qian, Chenmin shen, Hongliang Lu, Wei Ji, Hong-Jun Gao, Xiao Lin

Abstract: Strongly correlated quantum states, such as charge density waves (CDWs), are exquisitely sensitive to Fermi surface topology and lattice symmetry, and are typically quenched by heavy carrier doping. In two-dimensional (2D) systems, however, macroscopic geometric curvature emerges as a novel structural degree of freedom to modulate microscopic quantum coherence. This raises a compelling physical qu… ▽ More Strongly correlated quantum states, such as charge density waves (CDWs), are exquisitely sensitive to Fermi surface topology and lattice symmetry, and are typically quenched by heavy carrier doping. In two-dimensional (2D) systems, however, macroscopic geometric curvature emerges as a novel structural degree of freedom to modulate microscopic quantum coherence. This raises a compelling physical question: can non-Euclidean geometric deformations compete with extreme electronic perturbations to reshape, or even revive, a quenched macroscopic quantum order? Here, by constructing monolayer TiSe$_2$-NbSe$_2$ heterostructure on a BLG/SiC substrate for the first time, we report the curvature-driven revival of a frustrated charge order in a non-Euclidean space. Low-temperature angle-resolved photoemission spectroscopy (ARPES) reveals a massive interfacial charge transfer, which destroys the global Fermi surface nesting and completely suppresses the long-range CDW order in Euclidean flat regions. Strikingly, high-resolution scanning tunneling microscopy (STM) reveals that a novel, non-linear CDW state miraculously survives, remaining strictly localized within morphologically distorted, non-Euclidean nanoscale curved regions. Atomistic simulations unravel the structural origin of this phenomenon, demonstrating that interfacial twist and lattice mismatch spontaneously generate a corrugated superlattice. △ Less

Submitted 3 June, 2026; originally announced June 2026.

Perfect Nonreciprocal Axion-polaritons

Authors: Abhinava Chatterjee, Chao-Xing Liu

Abstract: Dynamical axion describes a massive axion quasiparticle that arises from fluctuations of the magnetic order parameter. These fluctuations couple to electromagnetic fields, forming axion-polaritons -- collective modes that are physically magnon-polaritons. We show that under appropriate static external electric and magnetic fields, axion-polaritons acquire a nonreciprocal dispersion,… ▽ More Dynamical axion describes a massive axion quasiparticle that arises from fluctuations of the magnetic order parameter. These fluctuations couple to electromagnetic fields, forming axion-polaritons -- collective modes that are physically magnon-polaritons. We show that under appropriate static external electric and magnetic fields, axion-polaritons acquire a nonreciprocal dispersion, $ω(\textbf{k}) \neq ω(-\textbf{k})$, arising intrinsically from direction-dependent axion-photon coupling. Strikingly, we identify a regime of \textit{perfect nonreciprocity} in which the photon propagating in one direction is completely decoupled from the axion while the counter-propagating photon hybridizes strongly. Furthermore, the nonreciprocal dispersion manifests as an optical isolator -- a device transmitting light preferentially in one direction. Our results establish nonreciprocal axion-polaritons as a powerful probe of axion quasiparticles and suggest experimentally accessible routes for their detection. △ Less

Submitted 2 June, 2026; originally announced June 2026.

Multiferroicity in the two-dimensional limit in hexagonal LuFeO3 films

Authors: Huilin Lai, Junyu Tan, Jinfeng Zhai, Yang Shi, Lili Feng, Huanyu Zhang, Chuanrui Huo, Chuhang Liu, Lijun Wu, Lifeng Yin, Hangwen Guo, Jun Chen, Xiaoshan Xu, Jun Zhao, Yimei Zhu, Shiqing Deng, Wenbin Wang, Jian Shen

Abstract: Multiferroic oxides, which combine coupled ferroelectric and magnetic orders, are central to understanding correlated quantum phenomena. Yet, as thickness approaches the two-dimensional (2D) limit, both ferroelectricity and magnetism are conventionally expected to vanish due to depolarization fields and finite-size effects, respectively. Here, we demonstrate that hexagonal LuFeO3 (h-LuFeO3) retain… ▽ More Multiferroic oxides, which combine coupled ferroelectric and magnetic orders, are central to understanding correlated quantum phenomena. Yet, as thickness approaches the two-dimensional (2D) limit, both ferroelectricity and magnetism are conventionally expected to vanish due to depolarization fields and finite-size effects, respectively. Here, we demonstrate that hexagonal LuFeO3 (h-LuFeO3) retains coupled ferroelectricity and magnetism at the 2D limit, with a thickness of just one and a half unit cells. Remarkably, the ferroelectric polarization remains comparable to bulk values at room temperature, while long-range magnetism and magnetoelectric coupling persist at low temperatures. We further show that the K3 phonon mode, which mediates the polarization-magnetism coupling, is stable down to the 2D limit. Our results establish h-LuFeO3 as the first oxide system to exhibit genuine 2D-limit multiferroicity, providing a fundamental breakthrough in the long-standing quest to understand and control coupled ferroic orders at the atomic scale. △ Less

Submitted 4 June, 2026; v1 submitted 1 June, 2026; originally announced June 2026.

Data-Driven Discovery of Unconventional Antiferromagnets

Authors: Qirui Cui, Chenxu Liu, Anna Delin, Kaiyou Wang

Abstract: Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a… ▽ More Unconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended largely on case-by-case studies and on a limited number of compounds with experimentally resolved magnetic structures. Here, we overcome these bottlenecks by resolving magnetic ground states across a broad materials database. We narrow down 37163 magnets from the Materials Project to 189 collinear antiferromagnets by combining physics-informed prescreening, high-throughput exchange calculations and Luttinger-Tisza analysis. Among these, symmetry analysis identifies 36 altermagnets and 11 Luttinger-compensated ferrimagnets (LCFs), including 22 altermagnets and 9 LCFs that have not been reported previously. The identified unconventional antiferromagnets can support nonrelativistic spin Hall effects and doping-tunable spin transport with switchable polarization and giant anisotropy. Our framework converts broad structural databases into a curated, symmetry-classified set of experimentally testable compensated spin-split magnets, establishing a scalable route for the efficient discovery of functional antiferromagnets. △ Less

Submitted 29 May, 2026; originally announced June 2026.

Comments: 22 pages, 3 figures

Odd-Parity Magnons

Authors: Pu Zhang, Sun-Bo Xie, Junxi Yu, Yichen Liu, Cheng-Cheng Liu

Abstract: Magnons, as charge-neutral spin excitations, can transport spin information without Joule heating and therefore offer a promising platform for low-power spintronics. However, in collinear magnets, the effective time-reversal symmetry forbids odd-parity magnon band splitting. Here we propose odd-parity magnons and establish a general mechanism for realizing them in collinear antiferromagnets. We pr… ▽ More Magnons, as charge-neutral spin excitations, can transport spin information without Joule heating and therefore offer a promising platform for low-power spintronics. However, in collinear magnets, the effective time-reversal symmetry forbids odd-parity magnon band splitting. Here we propose odd-parity magnons and establish a general mechanism for realizing them in collinear antiferromagnets. We provide a complete spin-point-group classification of odd-parity magnon splitting in two-dimensional collinear antiferromagnets by identifying the leading splitting types and their symmetry-allowed basis functions. This classification serves as a practical guide for searching for odd-parity magnons. We show that breaking effective time-reversal symmetry, for example by circularly polarized light or loop currents, can induce highly tunable $p$- and $f$-wave magnon splitting. In bilayer systems, the dynamical modulation can drive a topological magnon phase transition, accompanied by chiral edge modes and an abrupt jump in the magnon thermal Hall conductivity. Material-specific first-principles calculations further demonstrate the feasibility of this mechanism in real van der Waals antiferromagnets. Our study identifies the odd-parity magnons as a new class of spin excitations and provides a theoretical foundation for odd-parity magnons and ultrafast optically controlled topological magnonic devices. △ Less

Submitted 29 May, 2026; originally announced May 2026.

Comments: 9+20 pages, 4+5 figures, 1 table

Gate Parameter Lee-Yang Zeros and Dynamical Phases in Quantum Circuits

Authors: Chang Liu, Yu Wu, Yunfeng Jiang, Yang Zhang

Abstract: We propose gate-parameter Lee-Yang zeros of Loschmidt amplitudes as probes of dynamical phases in finite quantum circuits. We illustrate this approach using a brickwork model, where the time evolution is generated by repeated application of a Floquet operator. The Loschmidt amplitude can be expressed as a rational function of the gate parameters. At fixed system size and large circuit depth, its z… ▽ More We propose gate-parameter Lee-Yang zeros of Loschmidt amplitudes as probes of dynamical phases in finite quantum circuits. We illustrate this approach using a brickwork model, where the time evolution is generated by repeated application of a Floquet operator. The Loschmidt amplitude can be expressed as a rational function of the gate parameters. At fixed system size and large circuit depth, its zeros in one complexified gate parameter, with the other parameter held fixed, condense onto limiting curves. We show that these curves comprise a universal component governed by equimodular Floquet eigenvalues, as described by the Beraha-Kahane-Weiss theorem, together with state-dependent contributions controlled by the overlap of eigenstate of the Floquet operator with the initial state. As one of the parameters is varied, the set of zeros reorganizes abruptly, providing a finite-qubit diagnostic of a dynamical phase transition. This mechanism does not rely on integrability: while integrability enables an exact calculation of the Loschmidt amplitude, the condensation of zeros follows from spectral competition and local unitarity alone. △ Less

Submitted 28 May, 2026; originally announced May 2026.

Comments: 6 pages

Report number: USTC-ICTS/PCFT-26-30

Exact Solution for Non-Hermitian Free Fermions: A Case Study of the XY Chain

Authors: Yuguan Li, D. C. Liu, Murray T. Batchelor

Abstract: We consider the non-Hermitian XY spin chain with open boundary conditions when the anisotropy parameter is extended to complex values. By analyzing the quasi-Hamiltonian matrix, we demonstrate that the free-fermion structure of the quasi-energy spectrum coincides with that of the Hermitian model and construct the corresponding biorthogonal fermionic basis away from exceptional points (EPs). We mak… ▽ More We consider the non-Hermitian XY spin chain with open boundary conditions when the anisotropy parameter is extended to complex values. By analyzing the quasi-Hamiltonian matrix, we demonstrate that the free-fermion structure of the quasi-energy spectrum coincides with that of the Hermitian model and construct the corresponding biorthogonal fermionic basis away from exceptional points (EPs). We make use of an explicit Chebyshev-polynomial representation of the open-boundary eigenvectors in which the quasi-energy $\varepsilon$ is the natural spectral variable. This quasi-energy polynomial form is particularly useful at EPs, because EPs correspond to repeated roots of the same boundary polynomial, making the construction of generalized eigenvectors by $\varepsilon$-differentiation transparent. At EPs, where the quasi-Hamiltonian becomes defective, we derive the Jordan normal form and construct the associated generalized eigenvectors, which yields the correct counting of independent many-body eigenstates. We further show that EPs act as branch points in the complex anisotropy plane, leading to the characteristic permutation of eigenenergies and eigenstates upon encirclement. The branch-cut structure of the biorthogonal eigenstates provides direct evidence for the exchange of eigenstates when an EP is encircled. These results provide an analytically controlled many-body platform for studying EP physics and non-Hermitian topology beyond momentum-space descriptions. △ Less

Submitted 26 May, 2026; originally announced May 2026.

Comments: 19 pages, 4 figures

Discovery of d-orbital order in Tb2CoAl4Ge2

Authors: Zhanyang Hao, Haohao Sheng, Wanru Ma, Wengen Zheng, Yongqing Cai, Zijuan Xie, Wanlin Cheng, Zuowei Liang, Wu Xie, Wenjuan Zhao, Chen Liu, Zhibin Su, Junhao Lin, Liusuo Wu, Zhengtai Liu, Mao Ye, Ji Dai, Massimo Tallarida, Shengtao Cui, Yogendra Kumar, Kenya Shimada, Kenichi Ozawa, Shuki Torii, Kazuhiro Mori, Yue Xie , et al. (10 additional authors not shown)

Abstract: Orbital order describes a quantum state where occupied orbitals line up in a periodic pattern. While orbital physics plays a fundamental and universal role in strongly correlated electron systems, the existence and particularly the band structure fingerprint of orbital order remain a long-standing mystery. Here, we report the discovery of rare earth 5d-orbital order developed by the surface states… ▽ More Orbital order describes a quantum state where occupied orbitals line up in a periodic pattern. While orbital physics plays a fundamental and universal role in strongly correlated electron systems, the existence and particularly the band structure fingerprint of orbital order remain a long-standing mystery. Here, we report the discovery of rare earth 5d-orbital order developed by the surface states of intermetallic compound Tb2CoAl4Ge2. Angle-resolved photoemission spectroscopy reveals characteristic nematic features like Fermi surface deformation and band split. These experimental observations can be described by a ferro-orbital order term in the mean-field Hamiltonian. The structural and magnetic origin of such order is excluded by systematic high-resolution neutron powder diffraction and scanning tunnelling microscopy measurements. Our results provide strong evidence for a pure surface orbital order scenario avoiding complications from structural distortion as in colossal magnetoresistance manganites, magnetic order as in iron-based superconductors, and charge transfer p-orbital order in cuprates. △ Less

Submitted 3 June, 2026; v1 submitted 25 May, 2026; originally announced May 2026.

Comments: 4 main figures, 10 extended figures

Local Structural Signatures of Shear Bands in Metallic Glasses via Electron Nanodiffraction

Authors: Huyen T. Pham, Daniel East, Chunguang Tang, Matteo Baggioli, Alessio Zaccone, Timothy C. Petersen, Amelia C. Y. Liu

Abstract: Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often causes structural modifications that are challenging to detect in disordered materials. By preparing inverted cross-sectional transmission electron microscopy l… ▽ More Structural changes in a glass due to deformation are subtle and difficult to quantify using conventional imaging and diffraction techniques. Additionally, transmission electron microscopy (TEM) sample preparation using energetic ions often causes structural modifications that are challenging to detect in disordered materials. By preparing inverted cross-sectional transmission electron microscopy lamellae of shear bands formed during bending, and employing cryogenic ion polishing to minimize preparation artefacts, we preserve the intrinsic atomic structure. Using sensitive, new parameters derived from electron nano-diffraction, we directly probe the local nano-scale structure in the plastic zone beneath surface shear steps in metallic glasses. Mapping of local centrosymmetry and strain reveals nanoscale, stripe-like regions oriented at 45 degree to the applied strain where strain has localized. These regions exhibit a high density of local atomic structures that have transformed to configurations with reduced centrosymmetry and increased magnitudes of shear and normal strain. Our results demonstrate that plastic deformation in metallic glasses arises from coordinated nanoscale structural transformations, providing direct experimental insight into a long-standing problem. △ Less

Submitted 25 May, 2026; originally announced May 2026.

Imaging Surface Magnetization in Altermagnetic MnTe Films

Authors: Ling-Jie Zhou, Senlei Li, Zi-Jie Yan, Yufei Zhao, Hongtao Rong, Zelong Xiong, Yiran Zhao, Pu Xiao, Lok Kan Lai, Hyeonhu Bae, Haoyu Liu, Chao-Xing Liu, Binghai Yan, Cui-Zu Chang, Hailong Wang, Chunhui Rita Du

Abstract: Altermagnets with pronounced spin-splitting band structure, unconventional magnetic and crystal symmetries, and exotic magneto-transport properties have received immense interest in cutting-edge spintronics, materials science, and condensed matter physics research. Microscopic imaging of spontaneous magnetic domains and phases in altermagnets constitutes an important step for investigating their u… ▽ More Altermagnets with pronounced spin-splitting band structure, unconventional magnetic and crystal symmetries, and exotic magneto-transport properties have received immense interest in cutting-edge spintronics, materials science, and condensed matter physics research. Microscopic imaging of spontaneous magnetic domains and phases in altermagnets constitutes an important step for investigating their underlying material properties, mechanisms, and spin behaviors. Taking advantage of scanning-probe quantum microscopy, here we report nanoscale quantum sensing of a prototypical altermagnet candidate $α$-MnTe. We visualize evanescent magnetization and the associated magnetic domains in epitaxial MnTe films, which allows external magnetic fields to control the intrinsic altermagnetic order and configurations. By evaluating a series of MnTe films with different thicknesses down to the atomic scale, we further present evidence for the interfacial origin of the observed weak magnetization and show its correlation with the anomalous Hall effect in MnTe film. Our results advance the current understanding of emergent altermagnetism, providing insights into future material design of altermagnet-integrated spintronic devices. △ Less

Submitted 24 May, 2026; originally announced May 2026.

Weak Fragmentation and Thermalization in a Dipole-Conserving Bose-Hubbard Chain

Authors: Chenrong Liu

Abstract: We study Hilbert-space fragmentation and thermalization in a one-dimensional dipole-conserving Bose-Hubbard chain. By analyzing the structure of the Hamiltonian matrix in the Fock basis, we show that the system exhibits weak Hilbert-space fragmentation. We further construct an exponentially large family of frozen product states and derive analytical upper and lower bounds on their number. Using ex… ▽ More We study Hilbert-space fragmentation and thermalization in a one-dimensional dipole-conserving Bose-Hubbard chain. By analyzing the structure of the Hamiltonian matrix in the Fock basis, we show that the system exhibits weak Hilbert-space fragmentation. We further construct an exponentially large family of frozen product states and derive analytical upper and lower bounds on their number. Using exact diagonalization, we examine the consequences of weak fragmentation for eigenstate half-chain entanglement, density relaxation dynamics, and level statistics. All these quantities reveal a transition from a weak eigenstate thermalization regime to a nonergodic regime with increasing on-site interaction strength. These results show that weak Hilbert-space fragmentation \textit{does not} preclude quantum chaos or thermalization, and provides a minimal platform for studying the interplay of dipole conservation, weak fragmentation, and ergodicity breaking. △ Less

Submitted 18 May, 2026; originally announced May 2026.

Comments: 14 pages, 10 figures

Multiple Superconducting Phases in Rhombohedral Heptalayer Graphene

Authors: Chuanqi Zheng, Chushan Li, Chenyu Zhang, Kenji Watanabe, Takashi Taniguchi, Hao Yang, Dandan Guan, Liang Liu, Shiyong Wang, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Zhiwen Shi, Guorui Chen, Tingxin Li, Xiaoxue Liu

Abstract: Crystalline rhombohedral multilayer graphene (RMG) has emerged as an ideal platform for studying unconventional superconductivity. Here, we report the observation of superconductivity in moiréless rhombohedral heptalayer graphene (RHG) at zero magnetic field. The superconducting phases emerge at low displacement electric fields (|D| < 0.2 V/nm) and are symmetrically distributed about D = 0, with o… ▽ More Crystalline rhombohedral multilayer graphene (RMG) has emerged as an ideal platform for studying unconventional superconductivity. Here, we report the observation of superconductivity in moiréless rhombohedral heptalayer graphene (RHG) at zero magnetic field. The superconducting phases emerge at low displacement electric fields (|D| < 0.2 V/nm) and are symmetrically distributed about D = 0, with one robust state exhibiting zero resistance and two weaker superconducting features. Comparisons with rhombohedral pentalayer graphene (RPG) reveal distinct perpendicular magnetic-field responses, and quantum oscillation measurements indicate that superconductivity in RHG arises from a half-metallic normal state. These results highlight the strong dependence of superconductivity on layer number and electronic structure in RMG systems and provide new insights into its microscopic origin. △ Less

Submitted 18 May, 2026; originally announced May 2026.

Comments: To appear in Chin. Phys. Lett

MatterSim-MT: A multi-task foundation model for in silico materials characterization

Authors: Han Yang, Xixian Liu, Chenxi Hu, Yichi Zhou, Yu Shi, Chang Liu, Junfu Tan, Jielan Li, Guanzhi Li, Qian Wang, Yu Zhu, Zekun Chen, Shuizhou Chen, Fabian Thiemann, Claudio Zeni, Matthew Horton, Robert Pinsler, Andrew Fowler, Daniel Zügner, Tian Xie, Lixin Sun, Yicheng Chen, Lingyu Kong, Yeqi Bai, Deniz Gunceler , et al. (3 additional authors not shown)

Abstract: Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain fundamentally limited in scalability and generalizability across the vast space of structures and properties relevant to real-world materials design. We present MatterSim-MT, a multi-task foundation model… ▽ More Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain fundamentally limited in scalability and generalizability across the vast space of structures and properties relevant to real-world materials design. We present MatterSim-MT, a multi-task foundation model for in silico materials simulation and property characterization. The model is pretrained on over 35 million first-principles-labeled structures covering 89 elements, temperatures up to 5000 K and pressures up to 1000 GPa, and is fine-tuned on various properties including Bader charges, magnetic moments, Born effective charges, and dielectric matrices. Out of the box, MatterSim-MT not only serves as a foundation model for predicting material structure, dynamics and thermodynamics, its multi-task architecture also enables a wide range of complex simulations that cannot be captured by potential energy surfaces alone. For example, we demonstrate pressure-dependent LO-TO phonon splitting in SiC with close agreement with experiment, electric hysteresis in ferroelectric BaTiO3, and the cationic-to-anionic redox transition during delithiation of a Li-rich cathode material. Finally, we show that MatterSim-MT scales well with more data and parameters, can be efficiently fine-tuned to higher levels of theory, and can be efficiently extended to new systems via active learning. Overall, we believe this approach provides a scalable route to accurate in silico materials characterization. △ Less

Submitted 28 May, 2026; v1 submitted 8 May, 2026; originally announced May 2026.

From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Authors: Aritra Roy, Kevin Shen, Andrew MacBride, Awwal Oladipupo, Mudassra Taskeen, Wojtek Treyde, Ruaa A. E. A. Abakar, Ahmad D. Abbas, Elsayed Abdelfatah, Abbas A. Abdullahi, Seham S. Abyah, Chahd Rahyl Adjmi, Fariha Agbere, Savyasanchi Aggarwal, Muhammad Ahmed, Tasnim Ahmed, Motasem Ajlouni, Mattias Akke, Hussein AlAdwan, Anwaar S. Alazani, Zahra A. Alharbi, Wajd A. Aljulyhi, Mohammed A. AlKubaish, Fatima A. Almahri, Sayed A. Almohri , et al. (328 additional authors not shown)

Abstract: Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categori… ▽ More Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry. △ Less

Submitted 4 May, 2026; originally announced May 2026.

Comments: This paper reflects contributions from hundreds of researchers worldwide through an event, follow-on discussions, and project development exploring LLM applications in materials science and chemistry. While unconventional, it captures a timely, broad, and efficient community exploration of a rapidly evolving field and offers value to the arXiv community

Building a physics-aware AI ecosystem for solid-state hydrogen storage materials

Authors: Seong-Hoon Jang, Yiwen Yao, Chuanyu Liu, Linda Zhang, Di Zhang, Xue Jia, Hung Ba Tran, Eric Jianfeng Cheng, Ryuhei Sato, Yusuke Ohashi, Toyoto Sato, Yusuke Hashimoto, Mark Allendorf, Nongnuch Artrith, Marcello Baricco, Andreas Borgschulte, Darren P. Broom, Ang Cao, Benjamin W. J. Chen, Lixin Chen, Ping Chen, Eun Seon Cho, Stefano Deledda, Zhao Ding, Martin Dornheim , et al. (44 additional authors not shown)

Abstract: Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has accelerated materials discovery, current approaches remain constrained by fragmented data, limited physical consistency, and weak int… ▽ More Hydrogen storage remains a central bottleneck for scalable hydrogen energy systems due to the multiscale and coupled nature of the thermodynamics, kinetics, and microstructural evolution of hydrogen storage materials (HSMs). Although artificial intelligence (AI) has accelerated materials discovery, current approaches remain constrained by fragmented data, limited physical consistency, and weak integration with experimental validation. Here, we propose a unified framework that integrates coherent data infrastructure, physics-grounded modeling, and AI-driven inverse design within a closed-loop discovery paradigm. By embedding physical constraints and experimental feedback, this approach enables adaptive, physically consistent optimization, thereby establishing a pathway toward autonomous, digital-twin-enabled discovery of HSMs. △ Less

Submitted 19 May, 2026; v1 submitted 4 May, 2026; originally announced May 2026.

Tunable high-Chern-number Chern insulators in rhombohedral tetralayer graphene/hBN moiré superlattices

Authors: Chuanqi Zheng, Chushan Li, Ke Huang, Chenyu Zhang, Kenji Watanabe, Takashi Taniguchi, Hao Yang, Dandan Guan, Liang Liu, Shiyong Wang, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Xueyang Song, Zhiwen Shi, Guorui Chen, Xiao Li, Tingxin Li, Xiaoxue Liu

Abstract: Moiré superlattices based on rhombohedral multilayer graphene have emerged as a highly tunable platform for engineering correlated topological phases. Here, we systematically investigate the transport properties of the hole-doped side in rhombohedral tetralayer graphene/ hexagonal boron nitride (hBN) moiré superlattices across a range of twist angles and alignment orientations. Notably, we observe… ▽ More Moiré superlattices based on rhombohedral multilayer graphene have emerged as a highly tunable platform for engineering correlated topological phases. Here, we systematically investigate the transport properties of the hole-doped side in rhombohedral tetralayer graphene/ hexagonal boron nitride (hBN) moiré superlattices across a range of twist angles and alignment orientations. Notably, we observed multiple high-Chern-number Chern insulators, including the previously reported integer Chern insulator with Chern number C = -4 at moiré filling factor v = -1 and newly discovered symmetry-broken Chern insulating states with C = +3, $\pm$2, $\pm$1 at fractional moiré fillings of v = -2.5 or -2.6. These Chern insulating states emerge in both hBN alignment, but exhibit a sensitive moiré wavelength dependence. Our findings demonstrate the exceptional tunability of these high-Chern-number states via moiré wavelength, displacement electric field and external magnetic field, underscoring the distinct topological landscape realized in hole-doped RTG/hBN moiré superlattices. △ Less

Submitted 29 April, 2026; originally announced April 2026.

Unified Hydrodynamic Analogue of Aharonov-Bohm and Lense-Thirring Effects

Authors: Aditya Singh, Joseph Samuel, Chien-chia Liu, Luiza Angheluta, Andrés Concha, Mahesh Bandi

Abstract: We show that surface waves in a draining-bathtub vortex provide a hydrodynamic realization of both Aharonov-Bohm phase shifts and Lense-Thirring frame dragging within a single system. A static time transformation maps the flat (2+1)-dimensional wave equation onto the convected shallow-water equation, yielding an effective vector potential set by the background flow. In this geometry, the circulati… ▽ More We show that surface waves in a draining-bathtub vortex provide a hydrodynamic realization of both Aharonov-Bohm phase shifts and Lense-Thirring frame dragging within a single system. A static time transformation maps the flat (2+1)-dimensional wave equation onto the convected shallow-water equation, yielding an effective vector potential set by the background flow. In this geometry, the circulation defines a global phase holonomy that controls wave structure. Traveling waves exhibit wavefront dislocations characteristic of Aharonov-Bohm scattering, while standing-wave superpositions produce nodal patterns that rotate at an angular velocity fixed by the circulation, providing a direct analogue of frame dragging. For noninteger circulation, the problem is naturally defined on the universal cover, ensuring single-valued partial-wave solutions. Experiments on a controlled vortex confirm these predictions and establish a laboratory platform in which topological phase and inertial effects, central to gauge and gravitational physics, emerge from a measurable velocity field. △ Less

Submitted 23 April, 2026; originally announced April 2026.

Comments: 2+(2+1) pages, 4 figures

Programming strain-stiffening in soft composites via structural memory near jamming

Authors: Yiqiu Zhao, Deng Pan, Yiming Pang, Jonathan Barés, Chang Xu, Che Liu, Haitao Hu, Yuliang Jin, Qin Xu

Abstract: Soft composite solids, comprising discrete inclusions embedded within a compliant matrix, are emerging candidates for engineering synthetic tissues and soft robotic materials. Current strategies for controlling their nonlinear mechanics, such as strain-stiffening, have primarily relied on the nonlinear elasticity of polymer matrices. Although direct contacts between inclusions may enhance stiffeni… ▽ More Soft composite solids, comprising discrete inclusions embedded within a compliant matrix, are emerging candidates for engineering synthetic tissues and soft robotic materials. Current strategies for controlling their nonlinear mechanics, such as strain-stiffening, have primarily relied on the nonlinear elasticity of polymer matrices. Although direct contacts between inclusions may enhance stiffening responses at high densities, the role of the non-equilibrium and history-dependent nature of disordered contact networks in composite mechanics remains unexplored. In this work, by applying a mechanical training protocol near a shear-jamming phase boundary, we demonstrate that the structural memory encoded in contact networks drives a crossover from granular-like to biopolymer-like strain stiffening. Simulations of a coarse-grained composite model reveal that this biopolymer-like mechanical response emerges from enhanced non-affine reconfigurations of nearly-jammed contact networks. Without relying on matrix nonlinearity, we establish a design strategy that leverages non-equilibrium memory effects intrinsic to granular systems to achieve highly programmable strain-stiffening in soft composites. △ Less

Submitted 22 April, 2026; originally announced April 2026.

Comments: 16 pages, 10 figures

Symplectic connection third-order Hall effect in a room-temperature ferromagnet

Authors: Yu Cao, Xukun Feng, Yiming Guo, Huiying Liu, Qia Shen, Hongliang Chen, Wanxi Gong, Yu Yang, Dandan Guan, Yaoyi Li, Shiyong Wang, Hao Zheng, Canhua Liu, Xiaoxue Liu, Yumeng Yang, Xuepeng Qiu, Ruidan Zhong, Jinfeng Jia, Shengyuan A. Yang, Cong Xiao, Liang Liu

Abstract: Third-order nonlinear Hall effects (THE) have recently attracted considerable experimental interest as powerful probes for quantum geometric properties in emergent quantum materials, encompassing quadrupole moments of quantum metric and Berry curvature. Here, we report a fundamentally new THE in room-temperature van der Waals ferromagnet Fe3GaTe2 from second-order Berry connection polarizability,… ▽ More Third-order nonlinear Hall effects (THE) have recently attracted considerable experimental interest as powerful probes for quantum geometric properties in emergent quantum materials, encompassing quadrupole moments of quantum metric and Berry curvature. Here, we report a fundamentally new THE in room-temperature van der Waals ferromagnet Fe3GaTe2 from second-order Berry connection polarizability, which manifests a higher-order characterization of band geometry called symplectic connection. Our observations show that the third-order transverse response in Fe3GaTe2 is odd to magnetization, vanishes above the Curie temperature and remains independent of driving current directions. Scaling law analysis combined with first-principles calculations establishes this response as the symplectic-connection-induced THE. This discovery opens the door to probing high-order quantum geometric properties beyond Berry curvature and quantum metric through nonlinear transport, unveiling the potential of exploring nonlinear Hall phenomena in broad classes of magnets without breaking inversion symmetry. Moreover, the room-temperature manipulation of THE holds promises for device applications based on harnessing the quantum-geometric connection structure. △ Less

Submitted 22 April, 2026; originally announced April 2026.

Comments: The submitted version for review on April 30, 2025. 22 pages, 5 figures

G-type antiferromagnetic structure in Rb1-xV2Te2O

Authors: Wu Xie, Changchao Liu, Fayuan Zhang, Zhenhong Tan, Wenhai Ji, Nan Zhao, Lingxiang Bao, Dong Zhang, Feiran Shen, Lunhua He, Hao Wang, Rong Du, Guanghan Cao, Chaoyu Chen, Ping Miao

Abstract: Altermagnetism, known for its non-relativistic spin-split band structures with yet compensated moments, is being intensively investigated. Discovering new altermagnetic materials with characteristics suitable for practical use remains an important ongoing task. Recently a metallic room-temperature altermagnet candidate Rb1-xV2Te2O with a layered structure and d-wave spin symmetry has been reported… ▽ More Altermagnetism, known for its non-relativistic spin-split band structures with yet compensated moments, is being intensively investigated. Discovering new altermagnetic materials with characteristics suitable for practical use remains an important ongoing task. Recently a metallic room-temperature altermagnet candidate Rb1-xV2Te2O with a layered structure and d-wave spin symmetry has been reported based on experimental results from the spin-resolved photoemission spectroscopy and scanning tunnelling microscopy/spectroscopy (STM/STS) measurements. Here we report neutron powder diffraction (NPD) investigations on the magnetic structure of Rb1-xV2Te2O, which shows a G-type antiferromagnetic structure below the transition temperature of 337 K. The result is different from the original theoretical expectation, which might lead to new insights on the physics of this altermagnet candidate. △ Less

Submitted 22 April, 2026; v1 submitted 19 April, 2026; originally announced April 2026.

Comments: 6 pages, 4 figures

ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation

Authors: Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie, Jiayi Xu, Murat Keceli, Cong Liu

Abstract: Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large computational campaigns are often limited by workflow complexity. We present ChemGraph-XANES, a large language model (LLM)-based agentic framework that combines documentation-grounded parameter retrieval via retrieval-augmente… ▽ More Computational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large computational campaigns are often limited by workflow complexity. We present ChemGraph-XANES, a large language model (LLM)-based agentic framework that combines documentation-grounded parameter retrieval via retrieval-augmented generation (RAG), schema-constrained tool execution, deterministic FDMNES input generation, Parsl-backed execution, and provenance-aware data curation. Scripted and natural-language interfaces share a common scientific backend for structure handling, parameterization, execution, spectral extraction, and optional post-processing. We evaluate three workflow modes: documentation-grounded parameter propagation, structure-file-based execution, and composition-based execution from a chemistry-level request. Repeated trials yielded end-to-end completion in 10/10 composition-based runs, 10/10 structure-file-based runs, and 9/10 documentation-grounded RAG runs. In every RAG run, the energy-grid specification retrieved from the FDMNES manual was correctly propagated, with the single end-to-end failure occurring downstream during multi-structure handling. In a separate task-parallel demonstration, the framework retrieved 21 TiO$_2$ structures from the Materials Project and submitted one FDMNES calculation per structure. All calculations completed successfully, with Parsl distributing the independent tasks across the user-configured worker pool. Together, these results show that ChemGraph-XANES provides a constrained and reproducible orchestration layer for computational spectroscopy, supporting consistent execution of representative tasks, documentation-linked parameter selection, and task-parallel generation of structure-linked XANES collections. △ Less

Submitted 20 August, 2026; v1 submitted 17 April, 2026; originally announced April 2026.

Reversable phase transitions in ferroic two-dimensional Nb2O2I4 through optically excited coherent phonons

Authors: Chuanlin Liu, Dan Liu, Jie Guan, Chao Lian

Abstract: We investigate optically induced phase transitions in the two-dimensional (2D) ferroelectric (FE) material Nb2O2I4 using real-time time-dependent density functional theory (rt-TDDFT). Our results demonstrate that tailored laser pulses can activate specific coherent phonon modes. Specifically, the anharmonic atomic distortions of the A1-1 and A1-2 modes at the Γ-point facilitate the reversal of in-… ▽ More We investigate optically induced phase transitions in the two-dimensional (2D) ferroelectric (FE) material Nb2O2I4 using real-time time-dependent density functional theory (rt-TDDFT). Our results demonstrate that tailored laser pulses can activate specific coherent phonon modes. Specifically, the anharmonic atomic distortions of the A1-1 and A1-2 modes at the Γ-point facilitate the reversal of in-plane polarization. By fine-tuning laser parameters, additional phonon modes at both the Y and Γ points are excited. The resulting nonequilibrium atomic dynamics enable the formation of previously unreported ferroic phases, including three antiferroelectric (AFE) phases and one ferrielectric (FiE) phase. Notably, these optically induced phases can be reverted to the initial FE state using appropriate techniques. This controllable reversibility among multiple ferroic phases positions 2D Nb2O2I4 as a highly promising candidate for next-generation electronic storage applications. △ Less

Submitted 16 April, 2026; originally announced April 2026.

XANE(3): An E(3)-Equivariant Graph Neural Network for Accurate Prediction of XANES Spectra from Atomic Structures

Authors: Vitor F. Grizzi, Luke N. Pretzie, Jiayi Xu, Cong Liu

Abstract: We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The model combines tensor-product message passing with spherical harmonic edge features, absorber-query attention pooling, custom equivariant layer normalization, adaptive gated residual connections, and a spectral readout ba… ▽ More We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The model combines tensor-product message passing with spherical harmonic edge features, absorber-query attention pooling, custom equivariant layer normalization, adaptive gated residual connections, and a spectral readout based on a multi-scale Gaussian basis with an optional sigmoidal background term. To improve line-shape fidelity, training is performed with a composite objective that includes pointwise spectral reconstruction together with first- and second-derivative matching terms. We evaluate the model on a dataset of 5,941 FDMNES simulations of iron oxide surface facets and obtain a spectrum mean squared error of $1.0 \times 10^{-3}$ on the test set. The model accurately reproduces the main edge structure, relative peak intensities, pre-edge features, and post-edge oscillations. Ablation studies show that the derivative-aware objective, custom equivariant normalization, absorber-conditioned attention pooling, adaptive gated residual mixing, and global background term each improve performance. Interestingly, a capacity-matched scalar-only variant achieves comparable pointwise reconstruction error but reduced derivative-level fidelity, indicating that explicit tensorial channels are not strictly required for low intensity error on this dataset, although they remain beneficial for capturing finer spectral structure. These results establish XANE(3) as an accurate and efficient surrogate for XANES simulation and offer a promising route toward accelerated spectral prediction, ML-assisted spectroscopy, and data-driven materials discovery. △ Less

Submitted 13 April, 2026; originally announced April 2026.

Classification and correlation signatures of chiral spin liquids on the pyrochlore lattice

Authors: Chunxiao Liu, Leon Balents, Yasir Iqbal

Abstract: We present a systematic classification and variational study of chiral quantum spin liquids on the pyrochlore lattice based on fermionic parton constructions. Focusing on chiral $\mathrm{U(1)}$ and $\mathbb{Z}_2$ spin-liquid Ansätze, we characterize their symmetry properties, flux structures, and low-energy spinon spectra within a projective symmetry group framework, and incorporate gauge fluctuat… ▽ More We present a systematic classification and variational study of chiral quantum spin liquids on the pyrochlore lattice based on fermionic parton constructions. Focusing on chiral $\mathrm{U(1)}$ and $\mathbb{Z}_2$ spin-liquid Ansätze, we characterize their symmetry properties, flux structures, and low-energy spinon spectra within a projective symmetry group framework, and incorporate gauge fluctuations through Gutzwiller-projected wave functions studied by variational Monte Carlo. From the equal-time spin structure factor, we develop correlation-based diagnostics that distinguish gauge-dominated Coulomb phases from states with substantial matter-field and short-range contributions. Distinct chiral flux sectors, though close in energy, exhibit markedly different degrees of emergent $\mathrm{U(1)}$ gauge-field dominance, reflected in the geometry and contrast of pinch-point singularities. Although these states are not competitive ground states of the nearest-neighbor Heisenberg model, they define a physically meaningful family of proximate chiral phases relevant to extended pyrochlore Hamiltonians. △ Less

Submitted 15 July, 2026; v1 submitted 13 April, 2026; originally announced April 2026.

Comments: 30 pages, 6 figures, 12 tables

Journal ref: Rep. Prog. Phys. 89, 078003 (2026)

Brittle-to-ductile fracturing transition: A chemo-mechanical phase-field framework

Authors: Fanyu Wu, Chong Liu, Manolis Veveakis, Manman Hu

Abstract: In chemically reactive environments, the mechanical integrity of geomaterials is fundamentally compromised by solid matrix dissolution. In this study, we propose a fully coupled chemo-mechanical phase-field framework to capture the dynamic interplay between mineral dissolution and fracture propagation. A key feature of the proposed model is the dynamic coupling of local mass removal to the fractur… ▽ More In chemically reactive environments, the mechanical integrity of geomaterials is fundamentally compromised by solid matrix dissolution. In this study, we propose a fully coupled chemo-mechanical phase-field framework to capture the dynamic interplay between mineral dissolution and fracture propagation. A key feature of the proposed model is the dynamic coupling of local mass removal to the fracture length scale, while also incorporating the damage-accelerated reaction-diffusion processes. Our results capture the development of an enlarged fracture process zone driven by chemical mass removal. This chemically induced widening blunts the sharp crack tip, alleviating the near-tip stress concentrations and causing a pronounced degradation in material stiffness before failure. Furthermore, we reveal a distinct ductilization effect, characterized by a more gradual accumulation of damage and a delayed onset of macroscopic failure. We show that the transition between brittle and ductile failure modes is dictated by the competing timescales of chemical degradation and mechanical deformation. Highly acidic environments enhance matrix dissolution and promote ductile fracture, whereas rapid mechanical loading limits chemical interaction and preserves brittle failure mode. △ Less

Submitted 11 April, 2026; originally announced April 2026.

A transferable framework for structure-energy mapping of nanovoid-solute complexes: Tungsten alloys as a model system

Authors: Kang-Ni He, Xiang-Shan Kong, Jie Hou, Chang-Song Liu, Zhuo-Ming Xie

Abstract: Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional approaches. Using W-Re as a representative system, we demonstrate that solute segregation at nanovoid surfaces can be decomposed into direct nanovoid-solute interact… ▽ More Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional approaches. Using W-Re as a representative system, we demonstrate that solute segregation at nanovoid surfaces can be decomposed into direct nanovoid-solute interactions and nanovoid-mediated solute-solute interactions. Both are governed by local coordination motifs, with identical motifs giving nearly identical energetics. Based on first-principles data, we trained machine-learning models to map diverse local motifs to their energetics, enabling the energetics of any nanovoid-solute complex to be reconstructed from a finite set of constituent local motifs. We further developed a size-dependent configurational-search framework to efficiently identify thermodynamically stable structures, using exhaustive enumeration, simulated annealing, and greedy addition for small, medium-sized, and large complexes, respectively. This framework enabled the construction of a large database, revealed the staircase-like segregation behavior of Re, and derived a simple criterion based on Re surface coverage for rapid energy prediction across a wide size range. It also links Re segregation to vacancy-mediated nanovoid evolution and provides benchmarks for existing models and empirical potentials. Extensions to Os and Ta support the generality of the local-motif concept, and the predicted segregation behavior of solutes at nanovoids agrees with a range of experimental observations. This work establishes a physically transparent, accurate, and transferable framework for studying nanovoid-solute co-evolution in metals and provides reliable energetic inputs for multiscale simulations. △ Less

Submitted 9 April, 2026; originally announced April 2026.

Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic Scales

Authors: Jingwen Zhou, Yawen Yu, Xuwei Liu, Chungen Liu

Abstract: To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework consists of three components: data generation, model training, and application. The data generation component, implemented in Hy-DFT, efficiently regulates the pote… ▽ More To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework consists of three components: data generation, model training, and application. The data generation component, implemented in Hy-DFT, efficiently regulates the potential during constant-potential ab initio molecular dynamics (CP-AIMD), reducing the number of single-point calculations required for convergence. The model training component includes two modules: Potential-Embedded MACE (PE-MACE) and Potential-Embedded Electron Density Prediction (PE-EDP). PE-MACE implements an explicit electric potential machine learning force field (EEP-MLFF) based on the MACE architecture. We develop PE-EDP to overcome the limitation of EEP-MLFF in describing atom forces. PE-EDP, also based on equivariant graph neural networks, predicts electron density distributions under arbitrary potentials. Using the Pt(111)/water interface as a model system, both PE-MACE and PE-EDP show high accuracy on training and test sets. Radial distribution functions from CP-MLMD agree well with CP-AIMD, and long-timescale simulations reveal potential-induced reorganization of interfacial water. Planar-integrated charge profiles and Bader analysis from PE-EDP are consistent with DFT results. These results demonstrate that the framework can simultaneously describe atomic dynamics and electron density distributions under arbitrary potentials, providing a useful tool for studying electrochemical interfaces. △ Less

Submitted 12 April, 2026; v1 submitted 8 April, 2026; originally announced April 2026.

Cs$_3$V$_9$Te$_{13}$: A Correlated Electron System with Topological Flat Bands

Authors: Chang-Chao Liu, Ji-Yong Liu, Jing Li, Hua-Xun Li, Jia-Yi Lu, Tong Shi, Qing-Xin Dong, Gen Li, Bo-Sen Wang, Yi Liu, Jin-Guang Cheng, Guang-Han Cao

Abstract: Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which unexpectedly exhibits magnetism and significant electron correlations. The crystal structure features two interpenetrating sets of vanadium triangles that can… ▽ More Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which unexpectedly exhibits magnetism and significant electron correlations. The crystal structure features two interpenetrating sets of vanadium triangles that can be linked with an ideal kagome lattice. The physical property measurements demonstrate a cascade of correlated electron phenomena, including quasi-two-dimensional bad metal, non-Fermi-liquid behavior, antiferromagnetic spin-density-wave transition at $T_\mathrm{N}$ = 47 K, possible short-range spin ordering at $\sim$350 K, a large Sommerfeld coefficient of 246 mJ mol-fu$^{-1}$ K$^{-2}$, and pressure-induced quantum criticality. These correlated electron behaviors are associated with the topological flat bands at the Fermi level, the latter of which are generated from the V2 sublattice in terms of a bipartite kagome model. Our findings establish Cs$_3$V$_9$Te$_{13}$ as a brand new correlated matter that synergistically combines flat-band physics and tunable properties. △ Less

Submitted 29 March, 2026; originally announced March 2026.

Comments: 23 pages, 9 figures, 2 tables

Visualizing Millisecond Atomic Dynamics of Nanocrystals in Liquid

Authors: Sungsu Kang, Jinho Rhee, Joodeok Kim, Sam Oaks-Leaf, Minwoo Kim, Shengsong Yang, Chang Liu, Dongsu Kim, Sungin Kim, Binyu Wu, Won Bo Lee, David T. Limmer, A. Paul Alivisatos, Peter Ercius Jungwon Park

Abstract: Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are reduced. Despite advances in analytical methods, it remains challenging to capture structural dynamics of nanomaterials in reactive environments with both atomic spat… ▽ More Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are reduced. Despite advances in analytical methods, it remains challenging to capture structural dynamics of nanomaterials in reactive environments with both atomic spatial resolution and commensurate temporal resolution. Here, we directly visualize atomic-scale dynamics of gold (Au) nanocrystals in reactive liquid environments with millisecond-speed liquid cell electron microscopy (EM) and deep-learning denoising. We uncover reversible fluctuations in local crystallinity of Au nanocrystals dependent on the surrounding chemical environment. These transient fluctuations, driven by interactions at nanocrystal-liquid interfaces, critically influence dissolution kinetics and grain boundary relaxation. By overcoming the spatiotemporal limitations in conventional liquid cell EM, our findings provide insights into how transient nanoscale structures dictate the stability and reactivity of nanomaterials. △ Less

Submitted 25 March, 2026; originally announced March 2026.

Phonon circular birefringence and polarization-filter in Magnetic Topological Insulators

Authors: Abhinava Chatterjee, Chao-Xing Liu

Abstract: The surface phonon Hall viscosity (PHV)-an acoustic analog of axion electrodynamics-emerges from the strain response of magnetic topological insulators and gives rise to novel acoustic phenomena. In this work, we propose a previously unexplored effect: a phonon polarization-filter mechanism induced by the surface PHV, which generates an interface phonon mode with its frequency below the bulk mode… ▽ More The surface phonon Hall viscosity (PHV)-an acoustic analog of axion electrodynamics-emerges from the strain response of magnetic topological insulators and gives rise to novel acoustic phenomena. In this work, we propose a previously unexplored effect: a phonon polarization-filter mechanism induced by the surface PHV, which generates an interface phonon mode with its frequency below the bulk mode frequency. This interface mode possesses a specific circular polarization and therefore acts as a polarization filter, confining only phonons with the matching polarization at the interface. Magnetic topological insulators can thus selectively transmit one type of circularly polarized phonon mode, enabling the manipulation of phonon polarization and angular momentum. In addition, we further develop a generalized scattering framework to study the effect of an injected acoustic wave from a trivial insulator to a magnetic topological insulator with both normal and oblique incidence, and discuss the phenomena of surface acoustic Faraday rotation and longitudinal-transverse mode conversion. Our results establish surface Hall viscosity as a powerful mechanism for engineering axial phonon states and open new avenues for topological phononic devices based on phonon angular momentum. △ Less

Submitted 17 March, 2026; originally announced March 2026.

Spatiotemporal Magnonic Vortex Beams with Alternating Transverse Orbital Angular Momentum

Authors: Muyang Xie, Chenchen Liu, Jian Huang, Zhenyu Wang, Xinwei Dong, Ruifang Wang

Abstract: Recent theoretical and experimental advances have demonstrated spatiotemporal photonic and acoustic vortex beams in free space. Such spatiotemporal vortex beams possess orbital angular momentum oriented perpendicular to the wave propagation direction. Herein, we report the discovery of spatiotemporal magnonic vortex beams in a confined ferromagnetic nanostrip geometry. The spatiotemporal magnonic… ▽ More Recent theoretical and experimental advances have demonstrated spatiotemporal photonic and acoustic vortex beams in free space. Such spatiotemporal vortex beams possess orbital angular momentum oriented perpendicular to the wave propagation direction. Herein, we report the discovery of spatiotemporal magnonic vortex beams in a confined ferromagnetic nanostrip geometry. The spatiotemporal magnonic vortex beam features stationary phase dislocations and exhibits wave propagation along a zigzag-like trajectory. Notably, the transverse orbital angular momentum carried by these phase dislocations displays spatial alternation. Our results differ distinctly from their photonic and acoustic counterparts, offering new insights into the fundamental research of spatiotemporal vortex beams. △ Less

Submitted 9 June, 2026; v1 submitted 15 March, 2026; originally announced March 2026.

Comments: 12 pages, 9 figures