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Physics Condensed Matter

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Wednesday 4 February

Quantum Gases · Cross-listed from physics.optics

Mechanisms of localization in a finite harmonically confined optical superlattice

We investigate the impact of harmonic confinement in a finite optical superlattice and reveal the different mechanisms that can lead to the emergence of localized states. The optical superlattice, with odd or even number of unit cells, can exhibit either a trivial or a non-trivial underlying topology, characterized by the corresponding Zak phase. We focus on a distinct localization mechanism in the intermediate harmonic trapping frequency regime. Specifically, the four lowest-lying eigenstates in this regime form an effective four-level system in the topologically non-trivial configuration. Larger trapping frequency values drive the system into a harmonic trap dominated regime, featuring classical pairing and localization of all states of the lower band, as in a usual optical lattice. For the lower trapping frequency regime, the fate of topological edge states is discussed. Our results are based on exact diagonalization and on a tight-binding approximation that maps the continuous to a discrete system. We address several aspects relevant to the experimental implementation of optical superlattices and provide a brief illustration of the dynamics, highlighting direct ways to observe and distinguish between the different localization mechanisms.
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All authors A. Katsaris, I. A. Englezos, C. Weitenberg, F. K. Diakonos, P. Schmelcher

Materials Science

Revealing the interfacial kinetic mechanisms in high-entropy doped Na$_3$V$_2$(PO$_4$)$_3$ through electrochemical investigation and distribution of relaxation times

We designed a high-entropy doped NASICON cathode, Na$_3$V$_{1.9}$(CrMoAlZrNi)$_{0.1}$(PO$_4$)$_3$ and investigate its electrochemical performance for sodium-ion batteries (SIBs) to understand the diffusion mechanism including distribution of relaxation times analysis of interfacial kinetics. This trace doping induces high-entropy mixing at the vanadium site, tuning the lattice and enhancing specific capacity, activating V$^{4+}$/V$^{5+}$ redox couple 3.95~V. Interestingly, it delivers a reversible capacity of 119~mAh~g$^{-1}$ at 0.1~C, and demonstrate excellent stability of 68% after 1000 cycles at 10~C. The calculated diffusion coefficient values are found within the range of \(10^{-11}\)–\(10^{-13}~\mathrm{cm^2\,s^{-1}}\). The systematic investigation of temperature and voltage-dependent impedance data using the distribution of relaxation times provides deeper insights into the underlying charge-transfer and transport processes. The full cells with hard carbon delivers 326~Wh~kg$^{-1}$ (with respect to cathode mass) at $\approx$3.2~V and retained $\sim$79% capacity after 100 cycles at 2~C. Our study opens new avenues for developing high-entropy doped cathodes for enhanced structural stability, extended redox activity, and optimized electrochemical kinetics for practical implementation of SIBs.
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Statistical Mechanics

Probabilities of rare events in product kernel aggregation: An exact formula and phase diagram

We present an exact method for calculating the large deviation function describing rare fluctuations in the number of particles for product-kernel aggregation. Starting from the master equation, we derive an exact integral representation for the probability $P(M,N,t)$ of observing $N$ particles at time $t$ starting from $M$ monomers for any finite $M, N, t$. From this, we obtain an exact expression for the exponential moment $\langle p^N\rangle$ for integer $p$. Employing a replica conjecture – numerically validated by finite-$M$ scaling – we extend this result to real $p \geq 0$. The convex envelope of the large deviation function, obtained via a Legendre-Fenchel transform of the exponential moment, shows singular behavior. The singular structure allows us to construct the full phase diagram of product-kernel aggregation, which contains a tricritical point, separating continuous and discontinuous transitions. We also compute the asymptotic form of the LDF for small $N/M$.
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All authors R. Goutham, R. Rajesh, V. Subashri, Oleg Zaboronski

Materials Science

Flexocurrent-induced magnetization: Strain gradient-induced magnetization in time-reversal symmetric systems

Symmetry constraints determine which physical responses are allowed in a given system. Magnetization induced by strain fields, such as in piezomagnetic and flexomagnetic effects, has typically been considered in materials that break time-reversal symmetry. Here, we propose that nonuniform strain can induce magnetization even in nonmagnetic metals and semiconductors that preserve time-reversal symmetry. This mechanism differs from the conventional flexomagnetic effect: the strain gradient acts as a driving force on the electrons, generating magnetization in a manner closely analogous to current-induced magnetization. Treating the strain field as an external field, we derive a general expression for the magnetization induced by a strain gradient and demonstrate that this response is symmetry-allowed even in time-reversal symmetric systems. We apply our formulation to nonmagnetic systems that lack spatial inversion symmetry while preserving time-reversal symmetry, using a decorated square lattice, monolayer MoS$_2$, and monolayer Janus MoSSe as representative examples. We find a finite magnetization response to strain gradients, which is consistent with symmetry arguments, supporting the validity of our theoretical framework. These results offer a pathway for controlling magnetization in nonmagnetic materials using strain fields.
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Statistical Mechanics

Population dynamics simulations of large deviations for three subclasses of the Kardar-Parisi-Zhang universality class

Recent theoretical studies have gradually deepened our understanding of the one-dimensional (1D) Kardar-Parisi-Zhang (KPZ) universality class even in the large deviation regime, but numerical methods for studying KPZ large deviations remain limited. Here we implement a method based on the population dynamics algorithm for studying large deviations of time-integrated local currents in the totally asymmetric simple exclusion process (TASEP), which is a pragmatic model in the 1D KPZ class. Carrying out simulations for the three representative initial conditions, namely step, flat, and stationary ones, we not only confirm theoretical predictions available for the step case, but also characterize large deviations for the flat and stationary cases which have not been investigated before. We reveal in particular an unexpected robustness of the deeply negative large deviation regime with respect to different initial conditions. We attribute this robustness to the spontaneous formation of a wedge shape in interface profile. Our population dynamics approach may serve as a versatile method for studying large deviations in the KPZ class numerically and, potentially, even experimentally.
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Statistical Mechanics

Area under subdiffusive random walks

We study the statistical properties of the area and the absolute area under the trajectories of subdiffusive random walks. Using different frameworks to describe subdiffusion (as the scaled Brownian motion, fractional Brownian motion, the continuous-time random walk or the Brownian motion in heterogeneous media), we compute the first two moments, the ergodicity breaking parameter for the absolute area and infer a general scaling for the probability density functions of these functionals. We discuss the differences between the statistical properties of the area and the absolute area for the different subdiffusion models and illustrate the experimental interest of our results. Our theoretical findings are supported by Monte Carlo simulations showing an excellent agreement.
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Materials Science

Dynamics of Long-lived Carriers in Molybdenum Carbide Nanosheets

Molybdenum carbide (MoC) is a promising candidate for substituting expensive platinum-group metals in many applications owing to its low cost and excellent properties, therefore a comprehensive understanding of its carrier dynamics is demanded for advancing the synthesis strategy and implementation of MoC. In this work, the carrier relaxation in MoC nanosheets is investigated by combining the femtosecond transient reflection spectroscopy with the first-principles calculations. The measured processes of electron-electron, electron-phonon, and phonon-phonon scattering show significantly longer lifetimes compared to those of other transition metal carbides. Through the analysis of calculated phonon dispersion, the nanosecond carrier lifetime is explained by the restricted phonon decay pathways, which is induced by the large mass difference between Mo and C atoms. The observed slow carrier cooling rate in our study offers a straightforward approach for effectively utilizing hot carriers, which is expected to improve the performance of photothermal and photovoltaic devices.
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All authors Xiangyu Zhu, Zhong Wang, Tao Li, Xi Wang, Zheng Zhang, Chunlong Hu, Kaifu Huo, Wenxi Liang

Mesoscale and Nanoscale Physics

Coherent electronic Raman excitation of valley-orbit split states of phosphorus dopants in silicon

In this study, we demonstrate coherent optical excitation of the electronic Raman transition between the $1s\left(A_1\right)$ and $1s\left(E\right)$ split states of phosphorus donor in crystalline silicon. The dynamics of the generated wavepacket is characterized in the time domain using a degenerate pump-probe technique with mid-infrared femtosecond pulses via transient polarization anisotropy of the probe pulse. In addition, we study the role of resonantly excited carriers, and we show that the amplitude and coherence time of the electronic wavepacket depend on the pre-excited carrier density. Further, we demonstrate that under certain conditions, the Raman-type excitation changes to displacive impulsive excitation, which allows us to address the Raman-forbidden transition between $1s\left(A_1\right)$ and $1s\left(T_1\right)$.
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All authors Adam Gindl, Martin Čmel, František Trojánek, Petr Malý, Zbyněk Šobáň, Alexandr Pošta, Martin Kozák

Statistical Mechanics

Critical behavior of isotropic systems with strong dipole-dipole interaction from the functional renormalization group

We compute the critical exponents of three-dimensional magnets with strong dipole-dipole interactions using the functional renormalization group (FRG) within the local potential approximation including the wave function renormalization (LPA$^\prime$). The system is governed by the Aharony fixed point, which is scale-invariant but lacks conformal invariance. Our nonperturbative FRG analysis identifies this fixed point and determines its scaling behavior. The resulting critical exponents are found to be close to those of the Heisenberg $O(3)$ universality class, as computed within the same FRG/LPA$^\prime$ framework. This proximity confirms the distinct yet numerically similar nature of the two universality classes.
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Statistical Mechanics

Statistical Mechanics of the Sub-Optimal Transport

Statistical mechanics is a powerful framework for analyzing optimization yielding analytical results for matching, optimal transport, and other combinatorial problems. However, these methods typically target the zero-temperature limit, where systems collapse onto optimal configurations, a.k.a. the ground states. Real-world systems often occupy intermediate regimes where entropy and cost minimization genuinely compete, producing configurations that are structured yet sub-optimal. The Sub-Optimal Transport (SOT) model captures this competition through an ensemble of weighted bipartite graphs: a coupling parameter interpolates between entropy-dominated dense configurations and cost-dominated sparse structures. This crossover has been observed numerically but lacked analytical understanding. Here we develop a mean-field theory that characterizes this transition. We show that local fluctuations in Lagrange multipliers become sub-extensive in the thermodynamic limit, reducing the full model with strength constraints to an effective single-constraint problem admitting an exact solution in some intermediate regime. The resulting free energy is analytic in the coupling parameter, confirming a smooth crossover rather than a phase transition. We derive closed-form expressions for thermodynamic observables and weight distributions, validated against numerical simulations. These results establish the first analytical description of the SOT model, extending statistical mechanics methods beyond the zero-temperature regime.
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All authors Riccardo Piombo, Lorenzo Buffa, Dario Mazzilli, Aurelio Patelli

Mesoscale and Nanoscale Physics

Controlling Spin-Mixing Conductance in KTaO$_{3}$ 2DEGs by Varying Argon-Ion Irradiation Time

The Rashba-split two-dimensional electron gas (2DEG) at the surface and interface of insulating oxides like KTaO$_{3}$ (KTO) shows great promise for all-oxide spintronics. However, efficient spin current injection into the adjacent 2DEG remains a key challenge. In this study, we report the spin-pumping experiments on a 2DEG formed on the (001)KTO surface via Ar$^+$ irradiation. We observed a significant increase in magnetic damping in the Ar$^+$-KTO/Py bilayer compared to a non-irradiated KTO/Py control sample, confirming spin pumping into the 2DEG. We demonstrate that the spin-mixing conductance ($g_{\uparrow\downarrow}^r$) can be substantially enhanced by controlling the Ar$^+$ irradiation time. The enhancement is attributed to increased 2DEG conductance, which results from a higher concentration of oxygen vacancies with longer irradiation times. This work provides crucial guidance for optimizing spin-to-charge conversion in KTO-based systems, highlighting the potential of Ar$^+$-irradiated KTO 2DEGs for future oxide spintronics.
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All authors Yasar K. Arafath, Vaishali Yadav, Nidhi Kandwal, P.N. Santhosh, Pranaba Kishore Muduli, Prasanta Kumar Muduli

Materials Science

High-Throughput Discovery of Two-Dimensional Materials Exhibiting Strong Rashba-Edelstein effect

The Rashba-Edelstein effect (REE), which generates spin accumulation under an applied electric current, quantifies charge-to-spin conversion (CSC) efficiency in non-centrosymmetric systems. However, systematic investigations of REE in two-dimensional (2D) materials remain scarce. To address this gap, we perform a comprehensive symmetry analysis based on the 80 crystallographic layer groups, elucidating the relationship between materials' symmetries and the geometric characteristics of the REE response tensor. Our analysis identifies 13 distinct symmetry classes for the tensor and reveals all potential material candidates. Considering the requirement of strong spin-orbit coupling for a large REE response, we screen the C2DB database and identify 54 promising 2D materials. First-principles calculations demonstrate that the largest REE response coefficients in these materials exceed those reported for other 2D systems by an order of magnitude, indicating exceptionally high CSC efficiency. Focusing on three representative materials, including HgI2, AgTlP2Se6 and BrGaTe, we show that their large response coefficients can be well explained by effective kp models and the characteristic spin textures around high-symmetry points in momentum space. This work provides a systematic framework and identifies high-performance candidates, paving the way for future exploration of REE-driven CSC in 2D materials.
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All authors Binchang Zhou, Baoru Pan, Pan Zhou, Yuzhong Hu, Songmin Liu, Lizhong Sun

Materials Science

Robust, High-Contrast, Recyclable Zinc-Based Dynamic Windows via Synergistic Electrolyte and Interfacial Engineering

Zinc-based electrochromic devices offer a sustainable route for dynamic optical management but are plagued by poor cycling stability due to irreversible zinc plating/stripping and side reactions. Herein, we report a robust, high-contrast, and recyclable zinc-based dynamic window enabled by a synergistic electrolyte and interfacial engineering strategy. Molecular dynamics simulations and electrochemical analyses reveal a dual-ion cooperative mechanism that governs the reversibility: anions with the strongest binding affinity guide uniform Zn deposition by stabilizing the inner solvation shell, while formate anions co-enriched at the interface facilitate smooth stripping via protonation during the oxidation process. This orchestrated interplay effectively eliminates "dead Zn" accumulation and dendrite growth. Consequently, the device demonstrates a record-high lifespan of 15,000 cycles with negligible degradation and maintains a large optical modulation of >50%, along with multiple optical states (transparent, gray, black, and mirror). Furthermore, it achieves a large reflectance modulation (>50%) stable for over 2,000 cycles. This work establishes the recyclable zinc-based dynamic window as a scalable, high-performance alternative to conventional electrochromic systems, advancing the feasibility of solution-processed energy-saving windows in sustainable buildings.
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All authors Fei Peng, Zhichao Liang, Zhoutao Yang, Yijia Chen, Wenjie Mai, Chuanxi Zhao

Mesoscale and Nanoscale Physics

Piezomagnetic transport in van der Waals noncoplanar Antiferromagnets

The piezomagnetic effect-strain-induced linear modulation of magnetization, arises in magnets with broken time-reversal symmetry (BTRS), offering a pathway to bidirectional strain-based control of magnetism, which is an essential straintronic and spintronic functionality in solids. Metallic antiferromagnets with BTRS provide an ideal platform to study this effect through transport measurements, yet experimental demonstrations are limited. Van der Waals (vdW) nanomagnets, with their mechanical flexibility, are particularly promising for realizing large piezomagnetic responses and effective transport control. Here we demonstrate piezomagnetic control of electronic transport in nano-devices of the vdW antiferromagnets CoNb$_3$S$_6$ and CoTa$_3$S$_6$, archetypal vdW metals with BTRS that exhibit a spontaneous Hall effect. Applying uniaxial strain linearly modulates both the antiferromagnetic transition temperature and coercive field, consistent with strain-driven tuning of exchange coupling, key signatures of the piezomagnetic effect. Moreover, spontaneous Hall effect is controllable via strain, evidencing piezomagnetic tuning of Berry curvature and its associated geometric transport. These findings establish piezomagnetism as a powerful route to manipulate antiferromagnetic transport, opening avenues for straintronic and spintronic applications in vdW magnetic systems.
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All authors Abdul Ahad, Miuko Tanaka, Nguyen Duy Khanh, Riku Ishioka, Aki Kitaori, Tenta Kitamura, Hao Ou, Jiang Pu, Shinichiro Seki, Toshiya Ideue

Strongly Correlated Electrons · Cross-listed from hep-th

Boundary conformal field theory, holography and bulk locality

We study bulk locality in a scalar effective field theory (EFT) in AdS background in presence of an end-of-the-world (EOW) brane. The holographic dual description is given in terms of a boundary conformal field theory (BCFT). We compute the two point correlation function of scalar operators in the BCFT using the one-loop Witten diagrams and compare its analytic structure with the constraints imposed by boundary conformal symmetry. We find that the loop-corrected correlator derived from a local bulk description is not fully compatible with BCFT expectations. This result places nontrivial constraint on bulk locality in holographic BCFT constructions and identifies BCFT correlators as sensitive probes of quantum bulk dynamics in presence of boundaries.
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Statistical Mechanics

Restoring Sparsity in Potts Machines via Mean-Field Constraints

Ising machines and related probabilistic hardware have emerged as promising platforms for NP-hard optimization and sampling. However, many practical problems involve constraints that induce dense or all-to-all couplings, undermining scalability and hardware efficiency. We address this constraint-induced density through two complementary approaches. First, we introduce a hardware-aware native formulation for multi-state probabilistic digits (p-dits) that avoids the locally dense intra-variable couplings required by binary Ising encodings. We validate p-dit dynamics by reproducing known critical behavior of the 2D Potts model. Second, we propose mean-field constraints (MFC), a hybrid scheme that replaces dense pairwise constraint couplings with dynamically updated single-node biases. Applied to balanced graph partitioning, MFC achieves solution quality comparable to exact all-to-all constraint formulations while dramatically reducing graph density. Finally, we demonstrate the practical impact of restored sparsity through an FPGA implementation. In comparisons using FPGA kernel time and CPU solver-loop time, and excluding the current prototype's host-device schedule transfer overhead, the FPGA reaches the 50% success threshold more than an order of magnitude faster than the CPU probabilistic solvers and more than two orders of magnitude faster than the Tabu Ising baseline. Together, these results outline a pathway for scaling constrained optimization on probabilistic hardware.
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All authors Kevin Callahan-Coray, Kyle Lee, Kyle Jiang, Kerem Y. Camsari

Mesoscale and Nanoscale Physics

Universal Quantized Berry-Dipole Flat Bands

Perfectly flat bands with nontrivial quantum geometry have emerged as a frontier for exotic topological phenomena and superconductors. Here, we unveil a universal family of quantized Berry-dipole flat bands in chiral-symmetric (2n+1)-band systems, where the central perfectly flat band carries a Berry-dipole moment d=n, with n an arbitrary integer, while preserving zero Chern number. We construct explicit lattice models to showcase three topological phenomena characterized by the Berry-dipole moment: a flat-band returning pump featuring bidirectional, soliton-like displacement of Wannier centers by exactly n unit cells per half cycle, a dipolar Haldane phase diagram arising from the competition between time-reversal and parity symmetries, and n pairs of bulk helical zero modes whose existence depends on the orientation of pseudomagnetic field. Our findings establish a universal framework for the topology beyond Chern class in perfectly flat bands and provide a tunable platform for exploring quantum geometry and interaction-driven phases.
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Materials Science

Long-range orbital transport and inverse orbital Hall effect in Co/Ru-based terahertz emitters

The utilization of terahertz (THz) emission spectroscopy in femtosecond photoexcited spintronic heterostructures has emerged as a versatile tool for investigating ultrafast spin-transport in a noncontact and non-invasive manner. However, the investigation of ultrafast orbital-transport is still in the primitive stage. Here, we experimentally demonstrate the orbital-to-charge current conversion in Co/Ru heterostructures. Time-domain measurements reveal delayed and broadened terahertz waveforms with increasing Ru thickness, consistent with long-range orbital transport. In Co/Pt/Ru trilayers, the terahertz emission is further enhanced through constructive interference between the inverse spin Hall effect (ISHE) in Pt and inverse orbital Hall effect (IOHE) in Ru, while reversed stack structures show suppressed output. Ferromagnetic resonance (FMR) measurements reveal a strong correlation between damping and THz amplitude, highlighting efficient angular momentum conversion. These results position Co/Ru as a promising orbitronic platform for tunable ultrafast THz emission. Our results not only strengthen the physical mechanism of condensed matter physics but also pave the way for designing promising spin-orbitronic devices and terahertz emitters.
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All authors Zhou Chao, Zhang Shaohua, Hao Lei, Jin Yaxuan, Jiang Xianguo, Yang Ning, Zheng Li, Meng Hao, Lu Chao, Huang Wendeng, Wu Yizheng, Zhou Yan, Jia Xu

Mesoscale and Nanoscale Physics

Observation of Orbit-Orbit Torques: Highly Efficient Torques on Orbital Moments Induced by Orbital Currents

We study the current-induced torques in bilayers composed of a light 3d metal, chromium, and a rare-earth ferromagnet with finite orbital moments, terbium, utilizing second-harmonic Hall-response measurements. The dampinglike torque efficiency of chromium is found to be positive and reaches ~3.66 in this system, in sharp contrast to the negative and subtle dampinglike torque efficiency in general Cr/ferromagnet heterostructures with quenched orbital moment. We suggest that the orbital currents generated by the orbital Hall effect in Cr can be injected into Tb with negligible loss at the interface and then efficiently interact with the orbital moments. We term such an exotic effect as the orbit-orbit torque (OOT). Our work implies that orbital currents could be harnessed to manipulate the orbital magnetization of materials, which would advance the development of orbitronics.
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All authors Hongyu Chen, Han Yan, Xiaorong Zhou, Xiaoning Wang, Ziang Meng, Li Liu, Guojian Zhao, Zhiyuan Duan, Sixu Jiang, Jingyu Li, Xiaoyang Tan, Peixin Qin, Zhiqi Liu

Disordered Systems and Neural Networks · Cross-listed from q-bio.PE

A brief review of evolutionary game dynamics in the reinforcement learning paradigm

Cooperation, fairness, trust, and resource coordination are cornerstones of modern civilization, yet their emergence remains inadequately explained by the persistent discrepancies between theoretical predictions and behavioral experiments. Part of this gap may arise from the imitation learning paradigm commonly used in prior theoretical models, which assumes individuals merely copy successful neighbors according to predetermined, fixed rules. This review examines recent advances in evolutionary game dynamics that employ reinforcement learning (RL) as an alternative paradigm. In RL, individuals learn through trial and error and introspectively refine their strategies based on environmental feedback. We begin by introducing key concepts in evolutionary game theory and the two learning paradigms, then synthesize progress in applying RL to elucidate cooperation, trust, fairness, optimal resource coordination, and ecological dynamics. Collectively, these studies indicate that RL offers a promising unified framework for understanding the diverse social and ecological phenomena observed in human and natural systems.
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All authors Guozhong Zheng, Xin Ou, Shengfeng Deng, Jiqiang Zhang, Li Chen

Quantum Gases

Dynamics of string breaking and revival in a Rydberg atomic chain

String breaking is one of the most representative non-perturbative dynamics processes in confinement theory, typically associated with the creation of particle-antiparticle pairs. In this paper, we take a one-dimensional Rydberg atomic chain to theoretically study the dynamical of finite-length string state. Under different string tension conditions, we find that the string dynamics exhibits two clearly distinguishable evolution characteristics: one is that the string breaks and the system enters a superposition state space containing multiple meson state configurations; the other is localized string dynamics, in which the string undergoes local breaking but can then recombine and return to a state close to the initial structure, with the breaking and recombination processes recurring over a long time scale. Through the analysis of the evolution of different meson state configurations, we visually depict the redistribution of configuration weights during the string breaking process, and reveal the observable recovery characteristics of the string after breaking. Further analysis shows that the enhancement of quantum fluctuations can increase the weight of the double-meson state configurations in the system wave function without changing the dominant dynamical behavior. The above results present a rich picture of string breaking dynamics in a one-dimensional Rydberg atomic chain and provide insights for studying confinement physics and related gauge field theory phenomena on quantum simulation platforms.
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All authors Xin Liu, Han-Chao Chen, Zheng-Yuan Zhang, Jun Zhang, Ya-Jun Wang, Qing Li, Shi-Yao Shao, Bang Liu, Li-Hua Zhang, Dong-Sheng Ding, Bao-Sen Shi

Materials Science

Decoupling effects of the resistive-switching behavior on the polarization reversal in ultrathin ferroelectric Hf0.5Zr0.5O2 films

HfO2-based ferroelectric films have attracted considerable attention as their nanoscale ferroelectricity and compatibility with cmos technology, fulfilling demands of emerging memory technologies. However, as films scale down, resistive-switching behavior becomes increasingly pronounced, intricately intertwining with the polarization-switching process and affecting ferroelectric switching factors often overlooked yet crucial for device performance optimization. By characterizing resistive-switching behavior and oxygen vacancy motion using tailored electric pulse schemes, we decouple the resistive-switching behavior from the overall switching process in ultrathin ferroelectric HZO films, which would otherwise erroneously inflate polarization values and increase coercive fields. Building on this, we elucidate endurance degradation mechanisms from dual perspectives of resistive switching and defect migration. Furthermore, we demonstrate the mitigated resistive switching activity by designing HfO2-based devices with symmetric oxide electrodes, achieving reduced coercive fields and improved cycling performances. This work provides crucial insights into the origins of inflated polarizations and reliability challenges in HfO2-based devices while offering a viable strategy to enhance ferroelectric properties for advanced memory applications.
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All authors Chao Zhou, Sizhe Huang, Yangyang Si, Zhongqi Ren, Jianyuan Zhao, Hailin Wang, Jingxuan Li, Xianlong Cheng, Haoliang Huang, Shi Liu, Sujit Das, Shiqing Deng, Zuhuang Chen

Materials Science

Electronic band structure and exciton properties of $Pna2_1$ CaSnN$_2$

The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is found to have a direct gap of 2.59 eV at {\Gamma}, which corresponds to blue light wavelength of 478 nm and makes it an attractive candidate for sustainable blue light-emitting diodes (LEDs), avoiding Ga and In. The valence band splitting is analyzed in terms of symmetry labeling, and the effective mass tensor is calculated for several bands at {\Gamma}. The valence band maximum has a1 symmetry and gives allowed transitions to the conduction band minimum for light polarized along the c-direction. While this is unfavorable for light emission with transverse electric (TE) or s-polarization from the basal plane, this would not be an impediment if another surface other than the basal plane is used. Furthermore, the crystal field splitting between the $a_1$ and $b_1$ states, corresponding to polarizations along c and a respectively, reverses under an applied uniaxial tensile strain of 3.7% along the c direction, which might occur under biaxial compressive strain in the basal plane. The optical dielectric function, including electron-hole interaction effects is also reported, and the excitons are analyzed, including several dark excitons.
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Tuesday 3 February

Materials Science · Cross-listed from physics.app-ph

A Multi-Fidelity Bayesian Neural Operator for Mechanics of Spinodal Metamaterial

Cellular metamaterials offer a vast design space for tailoring nonlinear mechanical responses, yet exploring this space with conventional modeling approaches is often infeasible or not scalable. To fully exploit their nonlinear behavior for inverse design, it is essential to learn the full stress-strain response rather than relying on bulk quantities, motivating the use of neural operators for function-to-function mapping. However, data-driven modeling of nonlinear response for metamaterials is severely constrained by the limited availability of costly experimental data. Here, we propose a Bayesian multi-fidelity deep operator network that aggregates abundant low-fidelity finite element simulations with sparse high-fidelity experimental data from in-situ nanomechanical experiments on spinodal metamaterials, enabling heterogeneous information aggregation. A hybrid Bayesian active learning strategy is introduced to select informative samples by jointly maximizing epistemic uncertainty and geometric diversity of the microstructure, substantially reducing the cost of 3D nonlinear simulations. This approach adaptively trains the low-fidelity operator, which is then augmented by a high-fidelity Bayesian residual learner. We demonstrate that only 22 strategically selected samples from a design pool of 3000 are sufficient to achieve an 84.1 percent reduction in MSE compared to the high-fidelity baseline. The framework significantly outperforms single-fidelity baselines, providing superior predictions for full nonlinear stress-strain responses as well as stiffness, strength, and energy absorption. This work provides a robust, data-efficient pathway for the inverse design and constitutive modeling of cellular metamaterials.
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All authors Pu You, Hongshun Chen, Bahador Bahmani, Horacio D. Espinosa

Materials Science

Temperature dependence of electronic conductivity from ab initio thermal simulation

We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By thermally averaging the square of the density of states near the Fermi level, we obtain an estimate of the temperature dependence of the conductivity. This approach termed the thermally-averaged Hindley-Mott (TAHM) method was applied to five representative systems: crystalline aluminum (c-Al), aluminum with a grain boundary (AlGB), a four-layer graphene-aluminum composite (Al-Gr), amorphous silicon (a-Si) and amorphous germanium-antimony-telluride (a-GST). The method reproduces the expected Bloch-Gruneisen decrease in conductivity for c-Al and AlGB. Generally, the reduction (increase) in conductivity for metallic (semiconducting) materials are reproduced. It captures microstructure-induced, thermally activated conduction in multilayer Al-Gr, a-Si and a-GST. Overall, the approach provides a computationally efficient link between time-dependent electronic structure and temperature-dependent transport, offering a simple and approximate tool for exploring electronic conductivity trends in complex and disordered materials.
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All authors Ridwan Hussein, Chinonso Ugwumadu, Kishor Nepal, Roxanne M. Tutchton, Keerti Kappagantula, David Alan Drabold

Disordered Systems and Neural Networks

Entangled criticality and irreversibility in random Markov dynamics

We introduce a two-parameter ensemble of random discrete-time Markov models that simultaneously captures critical slowing down and broken detailed balance. Extending a previously studied heterogeneous Markov ensemble, we incorporate correlations between forward and backward transition rates through a single asymmetry parameter $\gamma$, while heterogeneity is controlled by $\epsilon$. Using results from random matrix theory, we identify a critical locus $\epsilon_c(\gamma,N)$ at which relaxation times diverge and spectral universality breaks down, in Markov models with $N$ states. We characterize the behavior of entropy production, predictive information, and relaxation dynamics across the ensemble, showing that many observables depend strongly on heterogeneity but only weakly on asymmetry, except near the symmetric limit. Applying maximum-likelihood inference to human fMRI and EEG data, we find that both modalities operate near the predicted critical locus and occupy a similar region of the $\epsilon-\gamma$ plane, supporting a super-universality of human brain dynamics. While ensemble averages are well captured by the null model, empirical data exhibit substantially enhanced variability, indicating subject-specific structure beyond random expectations. Our results unify criticality and nonequilibrium measures within a single framework and clarify their intertwined role in the analysis of complex biological dynamics.
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Materials Science

Thermodynamic assessment of machine learning models for solid-state synthesis prediction

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning from large databases of successfully synthesized materials. Here, we assess the alignment of several recently introduced synthesis prediction models with material and reaction thermodynamics, quantified by the energy with respect to the convex hull and a metric accounting for thermodynamic selectivity of enumerated synthesis reactions. A dataset of successful synthesis recipes was used to determine the likely bounds on both quantities beyond which materials can be deemed unlikely to be synthesized. With these bounds as context, thermodynamic quantities were computed using the CHGNet foundation potential for thousands of new hypothetical materials generated using the Chemeleon generative model. Four recently published machine learning models for synthesizability prediction were applied to this same dataset, and the resultant predictions were considered against computed thermodynamics. We find these models generally overpredict the likelihood of synthesis, but some model scores do trend with thermodynamic heuristics, assigning lower scores to materials that are less stable or do not have an available synthesis recipe that is calculated to be thermodynamically selective. In total, this work identifies existing gaps in machine learning models for materials synthesis and introduces a new approach to assess their quality in the absence of extensive negative examples (failed syntheses).
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All authors Jane Schlesinger, Simon Hjaltason, Nathan J. Szymanski, Christopher J. Bartel

Strongly Correlated Electrons

Boundary and Symmetry Breaking in a Deformed Toric Code

This work explores a deformation of Kitaev's toric code that induces a phase transition out of the topologically ordered phase. By placing the model on a cylinder, the bulk global 1-form symmetries separate into distinct boundary operators, allowing us to show that the transition is accompanied by the condensation of all anyons in a given boundary. Using a lower dimensional (1 + 1)-dimensional boundary Hamiltonian, we extract an effective central charge and find a pronounced suppression near $\beta_c$, followed by its restoration at strong coupling.
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Materials Science

Tuning Terahertz Optomechanics of MoS2 Bilayers with Homogeneous In-plane Strain

Homogeneous in-plane biaxial tensile strain strengthens the out-of-plane van der Waals (vdW) interaction in \MoS\ bilayers (BLs) and can be used to fine-tune their terahertz (THz) oscillations. Using ultralow-frequency Raman spectroscopy on hexagonal (2H) and rhombohedral (2R) stacked BLs, we observe a hardening of the interlayer breathing modes originating from a strain-induced Poisson contraction of the vdW separation between the layers characterized by an effective out-of-plane Poisson's ratio of $\nu_\mathrm{eff} \approx 0.19\text{--}0.24$. Strikingly, this geometric contraction drives the system into a highly repulsive regime of the intermolecular potential, corresponding to a Grüneisen parameter of $\gamma \approx 14\text{--}20$. This value surpasses even the `giant' one reported for phosphorene, establishing these van der Waals BLs as highly tunable nonlinear mechanical platforms that can be addressed at the THz regime without external pressure knobs.
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All authors S. Patel, Jose D. Mella, S. Puri, Salvador Barraza-Lopez, H. Nakamura

Materials Science

Synthesis and guided assembly of niobium trisulfide nanowires and nanowire chains by chemical vapor deposition

One-dimensional (1D) nanostructures of transition metal trichalcogenides (TMT) show unique properties through the combination of their anisotropic bonding and low dimensionality. Scalable synthesis approaches that enable control over the morphology, dimensions, and interfaces of 1D TMTs with other nanoscale materials could allow these properties to be used in novel devices. Here, we report chemical vapor deposition of a 1D TMT, namely niobium trisulfide (NbS3) in the form of nanowires, on different substrates, including bulk substrates (amorphous SiO2/Si and crystalline c-sapphire) and several two-dimensional (2D) van der Waals materials (graphene, h-BN, CrSBr). We demonstrate high growth yield with axial growth rates of up to 40 micrometer/min and with two different growth modes: short nanowires of rectangular cross-section, and unusual long, "chained nanowires" up to 100 micrometer in length with sawtooth morphology. We discuss a mechanism that accounts for the two morphologies and discuss how the structure can be tuned through substrate choice and growth conditions. We further demonstrate guided assembly at the edges of graphene and h-BN, as well as epitaxial growth on few-layer CrSBr and c-sapphire. These results open pathways to explore scalable synthesis and directed assembly of 1D TMT nanomaterials in unique morphologies.
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All authors Thang Pham, Arindom Nag, Kate Reidy, Michael A. Filler, Frances M. Ross