Materials Science
Diffusion coefficients of multi-principal element alloys from first principles
Damien K. J. Lee and Anirudh Raju Natarajan
Vacancy-mediated
diffusion in multi-principal element
alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number of chemical elements. To address this, we introduce the embedded local cluster expansion (eLCE), which bridges first-principles calculations with kinetic Monte Carlo simulations to compute the
matrix of multicomponent
diffusion coefficients. Applying this approach to refractory MPEAs in the V-Cr-Nb-Mo-Ta-W system, we evaluate the complete mobility and
diffusion tensors of a six-component
alloy at finite temperatures. We find that local kinetic barriers, rather than thermodynamics or vacancy correlation factors, primarily control
diffusion in these materials. Whether
diffusion is sluggish or anti-sluggish depends on the mean vacancy migration barrier relative to the rule-of-mixtures estimate and on the availability of percolating pathways of fast-diffusing species. We use this insight to screen the senary composition space and identify compositions with anti-sluggish
diffusion. This study presents a predictive, first-principles approach for computing non-dilute transport coefficients and designing MPEAs with targeted transport properties.
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Quantum Gases · Cross-listed from quant-ph
Large deviations and conditioned monitored quantum systems: a tensor network approach
María Cea, Marcel Cech, Federico Carollo et al. (+2 more)
Coexistence of different dynamical phases is a hallmark of glassy dynamics. This is well-studied in classical systems where the underlying theoretical framework is that of large deviation theory. The presence of a similar phase coexistence has been suggested in monitored
quantum many-body systems, but the lack of suitable methods has yet prevented a systematic large deviation analysis. Here we present a tensor network framework that allows the application of large deviation theory to large
quantum systems. Building on this, we locate a series of first-order dynamical phase transitions in a monitored discrete-time many-body
quantum dynamics, at the level of the trajectory space. Crucially, our approach provides access not only to large-deviation statistics but also to conditioned
quantum many-body states, enabling a microscopic characterization of the dynamical phases and their coexistence.
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All authors María Cea, Marcel Cech, Federico Carollo, Igor Lesanovsky, Mari Carmen Bañuls
Strongly Correlated Electrons
Hidden Unit Interpretability in RBM Quantum States:Encoding Antiferromagnetic Order in Heisenberg Spin Rings
Bharadwaj Chowdary Mummaneni and Manas Sajjan
We investigate how Restricted Boltzmann Machines (RBMs) encode
antiferromagnetic order when trained as variational ansätze for one-dimensional Heisenberg
spin rings with periodic boundary conditions. Through systematic hidden unit analysis and ablation studies on $N=4$ and $N=8$
spin systems, we show that individual hidden units spontaneously specialize to capture staggered magnetization patterns characteristic of
antiferromagnetic ground states. Hidden units naturally segregate into two classes: those essential for ground-state energy and correlation structure, and supplementary units providing smaller corrections. Removing important units induces clear energy penalties and disrupts the staggered correlation pattern in $C_{zz}(r)$, whereas removing supplementary units has modest effects. Single-unit analysis confirms that no individual hidden unit reproduces the full
antiferromagnetic correlations, indicating that
quantum order emerges through collective encoding across the hidden layer. Extending this analysis to $N=8$ through $20$ with hidden unit densities $\alpha = 2$ to $5$ and ten independent seeds per configuration, we find that the fraction of important hidden units decreases with system size, consistent with sublinear growth $m' \sim N^k$ ($k \approx 0.4$). The energy-correlation impact relationship persists for small to moderate system sizes, though it weakens for the largest systems studied. These results provide a quantitative framework for RBM interpretability in
quantum many-body systems.
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Mesoscale and Nanoscale Physics
Topological insulator single-electron transistors for charge sensing applications
Omargeldi Atanov, Junya Feng, Jens Brede et al. (+2 more)
We present topological
insulator (TI)-based single-electron transistors (SETs) as
magnetic-field-compatible charge sensing devices that are easily integrable with TI-
superconductor hybrid platforms. We observe well-resolved Coulomb diamonds in the charge-stability diagrams of our devices confirming the charge quantization and single-electron transport. In some devices, the Coulomb resonances show persistent shifts corresponding up to $\sim$ e/2 charge. An axial
magnetic field further displaces these shifts to higher or lower gate voltages. We find that the axial
magnetic-field dependence of the shifts is consistent with the Zeeman shift of a trap state coupled to the SET, and we reproduce the observations using numerical simulations. The resonance shifts are therefore identified as a consequence of the sensitivity of our TI-SET devices to charges in proximity. Establishing this charge sensing capability is a first step toward integrating TI-SETs as charge sensors in more complex TI-based hybrid devices, with the overarching goal of detecting and braiding Majorana zero modes.
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All authors Omargeldi Atanov, Junya Feng, Jens Brede, Oliver Breunig, Yoichi Ando
Strongly Correlated Electrons
Excitonic order in quantum materials: fingerprints, platforms and opportunities
Yande Que, Clara Rebanal, Liam Watson et al. (+4 more)
The
exciton insulator (EI) is a unique many-body ground state of condensed, spontaneously formed
excitons (electron-hole pairs) in
equilibrium, distinct from conventional band or Mott
insulators. Originally proposed over half a century ago, the concept has recently gained renewed experimental traction thanks to advances in spectroscopic resolution, ultrafast probes, and materials synthesis. In this Review, we outline the essential theoretical ingredients underpinning excitonic order and discuss how dimensionality, disorder and screening affect stability. We then examine the diverse experimental fingerprints of the excitonic state, with central focus on strategies to disentangle excitonic order from competing phases such as charge density waves, Mott insulating states, and hybridization-driven
insulators, particularly in systems where non-trivial band
topology plays a role. We survey the rapidly expanding family of candidate materials, from layered chalcogenides and correlated rare-earth compounds to artificial excitonic platforms and optically driven non-
equilibrium condensates. Finally, we discuss the key challenges and emerging opportunities in the field, identifying the theoretical and experimental frontiers that promise to shape the next decade of research.
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All authors Yande Que, Clara Rebanal, Liam Watson, Michael Fuhrer, Michał Papaj, Bent Weber, Iolanda Di Bernardo
Materials Science
First-principles high-throughput screening of ruthenium compounds for advanced interconnects
Gyungho Maeng, Subeen Lim, Bonggeun Shong et al. (+1 more)
As interconnect dimensions continue to shrink, the industry-standard copper faces a critical increase in resistivity, presenting a significant hurdle to overall device performance. To overcome this limitation, this work investigates the potential of ruthenium (Ru)-based compounds, encompassing binary, ternary, and quaternary systems, as viable alternatives to copper (Cu). Ruthenium is regarded as a strong candidate, owing to its inherent advantages in reliability and more favorable resistivity scaling at reduced dimensions. Moreover, forming compounds offers an effective strategy to engineer novel properties, expanding the material design space beyond the constraints of pure metals. Utilizing a high-throughput screening methodology, we systematically investigated a broad spectrum of 2,106 Ru-based compounds to identify candidates with superior electronic transport and reliability characteristics. Consequently, we successfully identified a total of 61 promising candidates that exhibit excellent resistivity scaling behavior and enhanced reliability. These findings demonstrate that Ru-based compounds offer a viable pathway to overcome the scaling limitations of next-generation interconnects.
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All authors Gyungho Maeng, Subeen Lim, Bonggeun Shong, Yeonghun Lee
Statistical Mechanics
Dynamical thermalization and turbulence in social stratification models
Klaus M. Frahm and Dima L. Shepelyansky
We study the nonlinear chaotic dynamics in a system of linear oscillators coupled by social network links with an additional stratification of oscillator energies, or frequencies, and supplementary nonlinear interactions. It is argued that this system can be viewed as a model of social stratification in a society with nonlinear interacting
agents with energies playing a role of wealth states of society. The
Hamiltonian evolution is characterized by two integrals of motion being energy and probability norm. Above a certain chaos border the chaotic dynamics leads to dynamical thermalization with the Rayleigh-Jeans (RJ) distribution over states with given energy or wealth. At low energies, this distribution has RJ condensation of norm at low energy modes. We point out a similarity of this condensation with the wealth inequality in the world countries where about a half of population owns only a couple of percent of the total wealth. In the presence of energy pumping and absorption, the system reveals features of the Kolmogorov-Zakharov
turbulence of nonlinear waves.
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Mesoscale and Nanoscale Physics
Dipole-exchange spin waves and mode hybridization in magnetic nanoparticles
Fedor Shuklin, Khristina Albitskaya, Sergei Solovyov et al. (+2 more)
We investigate
spin-wave modes in confined
ferromagnetic resonators with spherical and cylindrical geometries across the exchange-dominated, dipole-exchange, and dipolar interaction regimes. Starting from the linearized Landau-Lifshitz-Gilbert equation, we show that the projection of the total angular momentum and mirror parity are conserved quantities in the problem of axially symmetric resonators. These
symmetries provide a natural classification of
spin-wave modes and explain the degeneracy of exchange modes, as well as its lifting by dipolar interactions. Numerical analysis shows that the nonlocal dipolar interaction removes the exchange degeneracy and hybridizes modes, leading to avoided crossings between modes that belong to the same
symmetry sector. To describe this behavior, we develop a coupled-mode theory formulated directly in terms of dynamical magnetization, which reduces the dipole-exchange problem to a finite system of interacting modes. The resulting framework provides a unified description of
spin-wave spectra in confined
magnetic particles from the exchange limit to the dipolar regime.
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All authors Fedor Shuklin, Khristina Albitskaya, Sergei Solovyov, Alexander Chernov, Mihail Petrov
Materials Science
Tunable intersublattice exchange coupling drives magnetic evolution in Mn$_{3+x}$Ga$_{1-x}$C ($0 \le x \le 0.60$)
Dong-Hui Xu, Cong-Mian Zhen, Deng-Lu Hou et al. (+3 more)
We investigate the
magnetic and transport
evolution in Mn$_{3+x}$Ga$_{1-x}$C ($0 \le x \le 0.60$), where Mn substitution at corner Ga sites induces
lattice contraction and suppresses the
antiferromagnetic order of Mn$_3$GaC. As $x$ increases, the
magnetic ground state of the system undergoes a sequential transition from an
antiferromagnetic state, via a canted ferrimagnetic state, to a robust ferrimagnetic state, accompanied by a surge in the
magnetic ordering temperature. Saturation
magnetic moments reaches a maximum of 3.63~$\mu_{\mathrm{B}}$/f.u. at $x = 0.10$, whereas the topological
Hall resistivity peaks at 1.47~$\mu\Omega\cdot$cm for $x = 0.20$ before decreasing with further doping. First-principles calculations demonstrate a $\sim\!40^{\circ}$ canting of face-centered Mn moments at $x = 0.20$, signifying
spin frustration, and an eventual antiparallel
alignment of face-centered and corner-site Mn moments at higher $x$. These results reveal that intersublattice
antiferromagnetic coupling governs the
magnetic transformation and emergent transport phenomena, thus providing a microscopic foundation for designing high-ordering-temperature antiperovskites.
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All authors Dong-Hui Xu, Cong-Mian Zhen, Deng-Lu Hou, Li Ma, De-Wei Zhao, Guo-ke Li
Statistical Mechanics
Digitally Optimized Initializations for Fast Thermodynamic Computing
Mattia Moroder, Felix C. Binder and John Goold
Thermodynamic computing harnesses the relaxation dynamics of physical systems to perform
matrix operations. A key limitation of such approaches is the often long thermalization time required for the system to approach
equilibrium with sufficient accuracy. Here, we introduce a hybrid digital-thermodynamic
algorithm that substantially accelerates relaxation through optimized initializations inspired by the Mpemba effect. In the proposed scheme, a classical digital processor efficiently computes an initialization that suppresses slow relaxation modes, after which the physical system performs the remaining computation through its intrinsic relaxation dynamics. We focus on overdamped Langevin dynamics for quadratic energy landscapes, analyzing the spectral structure of the associated Fokker-Planck operator and identifying the corresponding optimal initial covariances. This yields a predictable reduction in thermalization time, determined by the spectrum of the encoded
matrix. We derive analytic expressions for the resulting speedups and numerically analyze thermodynamic implementations of
matrix inversion and determinant computation as concrete examples. Our results show that optimized initialization protocols provide a simple and broadly applicable route to accelerating thermodynamic computations.
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Materials Science
The domain-wall/metal-electrode injection barrier in lithium niobate: Which electrical transport model fits best?
Manuel Zahn, Elke Beyreuther, Iuliia Kiseleva et al. (+3 more)
The comprehensive description of both the electrical transport along conductive domain walls (CDWs) in lithium niobate (LNO) single
crystals and the charge injection at the interfacing metal electrodes, emerged to be a complex challenge. Recently, a heuristic evaluation allowed to postulate the "R2D2" equivalent-
circuit model (consisting of two parallel resistor-diode pairs) to appropriately match the DC current-voltage (I-V) characteristics. Here, we carefully revisit the interfacial electrical behavior, i.e., the diode part of the equivalent
circuit model, since many more processes beyond the diode-related electron hopping transport (HT) assumed so far, may concurrently occur, such as thermionic emission (TE), Fowler-Nordheim tunneling (FNT), space-charge limited conduction (SCLC), and others more. The "R2D2" model thus needs to be generalized into an "R2X2"
circuit model (with X = HT, TE, FNT, and others) to fit to the experimental data. Moreover, to double check for the best I-V curve fitting to the different theories, we apply a higher-harmonic DW current-contribution (HHCC) analysis, i.e., an AC I-V inspection, that allows us to discriminate between all these possible models with much higher precision than from pure DC I-V curve fitting. Both the AC and DC analysis reveal well consistent results, finally finding that the FNT model accounts best for the domain-wall/electrode junctions investigated here.
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All authors Manuel Zahn, Elke Beyreuther, Iuliia Kiseleva, Julius Ratzenberger, Michael Rüsing, Lukas M. Eng
Mesoscale and Nanoscale Physics
Optimized control protocols for stable skyrmion creation using deep reinforcement learning
Ji Seok Song, Se Kwon Kim and Kyoung-Min Kim
Generating stable
magnetic skyrmions is essential for the practical application of skyrmion-based spintronic devices in thermally agitating environments. Here, we present a deep reinforcement learning (DRL) approach to identify advanced dynamic
magnetic-field-temperature paths that create skyrmions with enhanced thermal stability. The trained DRL
agent discovers an optimized field-temperature path that achieves a higher success rate for skyrmion formation in Fe3GeTe2 monolayers compared to previous fixed-temperature field sweeps. Additionally, the generated skyrmions exhibit longer lifetimes due to their isotropic shape and
equilibrium size, both of which place them near a local energy minimum and thereby hinder annihilation. We demonstrate that these advancements stem from the targeted minimization of the dissipated work, which ensures that the driven skyrmion states remain close to their
equilibrium distributions by upper-bounding the Kullback–Leibler divergence. Our findings suggest that a physics-informed DRL framework streamlines the identification of optimized protocols for skyrmion creation.
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Disordered Systems and Neural Networks
Algorithms for generating planar networks simulating hierarchical patterns of cracks formed during film drying
Yuri Yu. Tarasevich, Andrei V. Eserkepov and Andrei S. Burmistrov
Hierarchical crack patterns that arise during the drying of thin films of colloidal dispersions or
polymer solutions on a solid substrate are of interest both from a fundamental standpoint and in the context of the creation of transparent electrodes for optoelectronics. This paper analyzes the morphology of such patterns based on image processing of real-world samples. Graph theory is used to extract chains of edges and analyze the network
topology. A method based on the hierarchy of connections is applied to classify cracks by generation. The limitations of existing classification approaches related to the discreteness of the time scale and the use of only a part of the entire pattern are discussed. Three approaches are used to generate artificial hierarchical networks: random uniform partitioning, recursive Voronoi partitioning, and a crack growth simulation model, each modified to reproduce the hierarchical structure. A comparison was made of the
geometric characteristics (distribution of crack angles, edge lengths,
cell areas, and circularity coefficient) and topological properties (distribution of the number of
cell sides) of real and simulated networks. It was shown that the simulation model best reproduces the key features of real cracks, including the characteristic right angles of their connections.
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Statistical Mechanics
Universality of order statistics for Brownian reshuffling
Zdzislaw Burda, Mario Kieburg and Tomasz Maciocha
We discuss the order statistics of the particle positions of a gas of $N$ identical independent particles performing Brownian motion in one dimension in a potential that asymptotically behaves like $V(x) \sim x^\gamma$ for $x\rightarrow+\infty$, with a positive power $\gamma>0$. We show that in the stationary state, the order statistics that describe how the leaders are reshuffled are universal and independent of $\gamma$. What depends on $\gamma$ is the timescale of the leaders' reshuffling, which scales as a power of the logarithm of the population size: $t \sim (\ln N)^\frac{2(1-\gamma)}{\gamma} \tau$, where $\tau$ is of order one. We derive the probability that the particle which has the $k$th largest value of $x$ at some time $t_1$ will have the $j$th largest value at time $t_2=t_1+t$ in the form of an explicit expression for the generating function for the reshuffling probabilities for all $k\ge 1$ and $j\ge 1$. The generating function, expressed in scaled time $\tau$, is independent of $\gamma$. In particular, we show that the average percentage overlap coefficient of leader lists takes the universal, $\gamma$-independent form ${\rm erfc}(\sqrt{\tau})$ for long lists.
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Statistical Mechanics
Mpemba effect in a two-dimensional bistable potential
Hisao Hayakawa and Satoshi Takada
We present an exactly solvable model of the Mpemba effect in an overdamped Langevin system confined to a two-dimensional, radially symmetric bistable potential. The potential is constructed as a piecewise quadratic-logarithmic function that is continuous and differentiable at the matching radii, enabling an exact mapping of the corresponding Fokker-Planck operator to a Schrödinger-type
eigenvalue problem. The relaxation spectrum and eigenmodes are obtained analytically in each region in terms of confluent hypergeometric functions, with
eigenvalues determined from matching conditions. % Focusing on isotropic
equilibrium initial states at inverse temperature $\beta_{\rm ini}$ quenched to a bath at inverse temperature $\beta$, we derive explicit expressions for the mode amplitudes governing long-time relaxation. We demonstrate that the coefficient of the slowest mode exhibits a non-monotonic dependence on $\beta_{\rm ini}$ and identify a sufficient crossing condition for the Kullback-Leibler divergence in terms of the two slowest modes, if the global minimum of the potential is located far away from the origin and the second minimum exists near the origin. For corresponding parameters, we demonstrate that the Mpemba effect can be realized. % Our results provide a rare example of an analytically tractable two-dimensional model exhibiting anomalous relaxation without any confining walls, extending previous one-dimensional constructions with a hard wall and clarifying the role of radial geometry in nonequilibrium relaxation phenomena.
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Materials Science
When Trace Water Dominates: Hydration-Mediated Dielectric and Transport Behaviour in BiFeO$_3$
Subir Majumder, Gilad Orr and Paul Ben-Ishai
Traces of water can profoundly alter the dielectric response of functional
oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact of sub-percent hydration ($<$1 wt%) on the dielectric relaxation, charge transport, and interfacial polarization properties of porous BiFeO$_3$ ceramics. Broadband dielectric spectroscopy reveals, in the hydrated state, a dominant relaxation process characterized by an anomalously large dielectric strength ($\Delta\varepsilon \approx$ 10$^4$-10$^5$) and a pronounced saddle-point deviation from Arrhenius dynamics, indicative of non-Arrhenius relaxation behaviour in a porous
oxide system. These features appear only in the hydrated state and vanish upon dehydration, while the intrinsic activation barriers governing the thermally activated relaxation timescale remain comparable. Comparison with hydration-controlled dielectric responses in layered clay minerals shows that similar qualitative deviations can emerge in BiFeO$_3$ with nearly fifteen-fold lower water content, underscoring the effectiveness of confined water at grain boundaries, pore surfaces, and internal interfaces. Together, these results demonstrate that trace, confined water can make a major extrinsic contribution to dielectric and transport anomalies in porous
oxide ceramics. The use of dehydration-controlled dielectric cycling provides a practical diagnostic framework for reassessing colossal dielectric responses, Maxwell-Wagner-type effects, and hydration-induced phenomena in functional
oxide materials.
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Soft Condensed Matter · Cross-listed from physics.chem-ph
Collective Electronic Polarization Drives Charge Asymmetry at Oil-Water Interfaces
Gabriele Amante, Klaudia Mrazikova, Gabriele Centi et al. (+3 more)
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a data-driven and information theory approach to probe the real-space electron density at an extended decane-water interface. While decane-water clusters show nearly symmetric forward and backward charge transfer (CT) and thus negligible net CT, the extended interface displays a systematic electronic asymmetry, yielding a net CT from water to the hydrocarbon phase producing an average surface charge density of $\sim0.006~e^{-}\,\mathrm{nm}^{-2}$ on the oil phase. This imbalance is accompanied by much larger intra-phase self-polarization, particularly within the hydrocarbon phase, demonstrating that collective many-body polarization dominates the interfacial electronic response. Structural analysis reveals an asymmetry between forward C–H$\cdots$O and backward O–H$\cdots$C motifs, providing a microscopic origin for a net CT from one phase to the other. Curiously, both the water O–H and decane C–H covalent bonds incur subtle contractions which originate from a response to the charge-separation layers at the interface. These features are fully consistent with the weak improper hydrogen-bonds forming at the oil-water interface that results in blue-shifts of the C-H modes.
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All authors Gabriele Amante, Klaudia Mrazikova, Gabriele Centi, Sylvie Roke, Ali Hassanali, Giuseppe Cassone
Materials Science
On the configurational force associated with blocked slip bands at grain boundaries in {\alpha}-Ti
Abdalrhaman Koko
Grain boundaries can block slip-band propagation and generate intense local stress and strain fields that influence subsequent deformation and damage initiation in polycrystalline metals. Conventional
geometric criteria, such as Schmid factor and slip-transfer parameters, describe crystallographic compatibility but do not quantify the energetic severity of a blocked slip event. Here, we apply a configurational force framework to high-angular-resolution electron backscatter diffraction (HR-EBSD) measurements obtained from a blocked slip band in commercially pure titanium. By evaluating a J-type equivalent domain integral from the measured elastic field, we quantify both the magnitude and directional dependence of the local energetic driving force associated with the stress localisation; thus, providing an energetic descriptor of the tendency for deformation to extend into the neighbouring grain. The results show a marked decoupling between conventional
geometric metrics and the configurational force response, indicating that the local stress-localisation geometry strongly influences which crystallographically admissible extension directions in the neighbouring grain are energetically favoured. The framework provides a physically grounded basis for quantifying blocked-slip severity and for motivating future in situ studies aimed at defining a critical transfer threshold for transfer or cracking.
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Mesoscale and Nanoscale Physics
Electron Dynamics Reconstruction and Nontrivial Transport by Acoustic Waves
Zi-Qian Zhou, Zhi-Fan Zhang, Cong Xiao et al. (+2 more)
Surface acoustic waves (SAWs) become a popular driving source in modern condensed matter physics, but most existing theories simplify them as electric fields and ignore the non-uniform Brillouin zone folding effect. We develop a semiclassical framework and reconstruct the electron dynamics by treating SAW as a quasi-periodic potential modulating electronic momentum distribution. This framework naturally explains the experimentally observed DC drag current and predicts acousto-electric
Hall effect. The theory further reveals various SAW-driven transport phenomena, emerging anomalous
Hall, thermal
Hall, and Nernst effects within time-reversal symmetric systems. Illustrated in
bilayer graphene and $\mathrm{MX_2}$ (M = Mo, W; X = S, Se, Te), the angular-dependent acousto-electric
Hall effect provides an experimental probe for Berry
curvature distribution.
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All authors Zi-Qian Zhou, Zhi-Fan Zhang, Cong Xiao, Hua Jiang, X. C. Xie
Materials Science
Unified ab initio quantum-electrodynamical density-functional theory for cavity-modified electron-phonon-photon coupling in solids
Benshu Fan, I-Te Lu, Michael Ruggenthaler et al. (+1 more)
Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of electronic structures in atoms and molecules, a fully self-consistent and accurate framework to simulate and predict the structural,
phonon-related, polarization and optical response of periodic solids in optical cavities has remained elusive. Here, we introduce a unified QEDFT approach that combines collective light-matter coupling parameter in the electronic ground state, density functional perturbation theory for
phonons, and real-time time-dependent QEDFT for optical excitations. This framework enables ab initio calculations of cavity-modified electronic and phononic dispersions, Born effective charges, dielectric tensors, and both resonant and non-resonant optical absorption spectra. Using wurtzite gallium nitride (GaN) in an optical cavity as a case study, we demonstrate that the quantized
vacuum field reshapes electronic, phononic and polarization properties, producing experimentally accessible signatures in the dielectric function and absorption spectra. These results establish QEDFT as a general first-principles platform for predicting and exploring cavity-modified
quantum materials.
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All authors Benshu Fan, I-Te Lu, Michael Ruggenthaler, Angel Rubio
Materials Science
Predicting Grain Growth Evolution Under Complex Thermal Profiles with Deep Learning through Thermal Descriptor Modulation
Pungponhavoan Tep and Marc Bernacki
Predicting microstructure
evolution during thermomechanical treatment is essential for determining the final mechanical properties of a material, yet conventional simulations based on Partial Differential Equations (PDEs) remain computationally expensive. Our prior Deep Learning (DL) framework using Convolutional Long Short-Term
Memory (ConvLSTM) has proven effective in accelerating grain growth prediction, though its applicability was limited to constant-temperature or single-rate thermal profiles. As the model was trained exclusively under constant thermal conditions, it cannot account for the thermal history dependence of grain boundary kinetics, fundamentally limiting its applicability to the time-varying thermal profiles characteristic of industrial heat treatment processes. This study extends the previous framework by incorporating Feature-wise Linear Modulation (FiLM) for thermal conditioning to predict grain growth under complex, time-varying thermal profiles. The model was trained on a large
dataset of grain growth
evolution under thermal profiles with heating and cooling rates ranging from 0.01 kelvin per second to 10 kelvin per second. The results demonstrate that the proposed thermal conditioning mechanism enables the model to capture the influence of variable thermal profiles on grain boundary migration kinetics. Across the three test scenarios of increasing complexity, the model achieved a Structural Similarity Index Measure (SSIM) of up to 0.93 and mean grain size error below 3.2%. Despite the architectural extensions, inference time remains on the order of seconds per prediction sequence, preserving the computational advantage over PDE-based simulations.
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Materials Science
Photoelectron angular distribution as a linear polarization analyzer for soft and tender X-rays
Yoshiyuki Ohtsubo and Hiroaki Kimura
Although the polarization of soft and tender X-rays is widely used to investigate the diverse physical properties of materials, experimental methods to determine the polarization of tender X-rays (1.5-3.0 keV) remain limited. To address this issue, we propose a method based on the photoelectron angular distribution to detect the polarization of X-rays in this energy range. The angular distribution of photoelectrons emitted from carbon targets was measured using linearly polarized 0.2 to 3.0 keV synchrotron radiation. The photoelectron intensity depends on the angle between the
photon's electric field vector and the direction at which the photoelectron is emitted from the target. This result indicates that the photoelectron angular distribution can be used to reliably determine the linear polarization of soft and tender X-rays over a wide range of energy.
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Materials Science
Stabilizing Magnetic Bubble Domains in Epitaxial 2D Magnet/Topological Insulator Heterostructures through Interfacial Interactions
Thow Min Jerald Cham, Mowen Zhao, Wenyi Zhou et al. (+14 more)
Epitaxial
heterostructures of two-dimensional van der Waals magnets and topological
insulators offer a powerful platform for probing interfacial
spin interactions that govern
magnetic textures in low-dimensional
quantum systems, while simultaneously enabling highly efficient, atomically thin
spin-orbit-torque
memory and computing architectures. Despite this promise, the fundamental role of these interfacial interactions in determining
magnetic domain-phase stability remain largely uncharted. Here, we perform scanning transmission X-ray microscopy to image nanoscale
magnetic textures in epitaxial Fe3GeTe2 Bi2Te3
heterostructures, enabled by a thermal-release-tape dry transfer process onto X-ray transparent silicon-rich nitride membranes. Under zero-field-cooled conditions, we observe robust bubble domain phases from 75 to 165 K, and across different number of folds of the multilayer Fe3GeTe2 Bi2Te3
heterostructures. This is in stark contrast with exfoliated single-
crystal Fe3GeTe2 flakes, where ZFC stripe domains are observed for flakes thicker than 20 nm and no domains have been reported for thin flakes less than 15 nm. First-principles calculations and micromagnetic simulations reveal that interfacial coupling to Bi2Te3 modifies the
magnetic anisotropy and introduces interfacial Dzyaloshinskii-Moriya interaction, shifting the
magnetic phase space towards bubble-domain stabilization without field-cooling. Together, our results offer a new strategy for phase-selective control of
magnetic domains through interfacial engineering.
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All authors Thow Min Jerald Cham, Mowen Zhao, Wenyi Zhou, Andrew Koerner, Dang-Khoa Le, Ziling Li, Lukas Powalla, Derek Bergner, Eklavya Thareja, Camelia Selcu, Sadikul Alam, Sebastian Wintz, Markus Weigand, Jinwoo Hwang, Jacob Gayles, Roland Kawakami, Yunqiu Kelly Luo
Soft Condensed Matter
Multi-filament coordination rescues active transport from inertia-induced spinning arrest
Anuradha Rajput, Arnab Bhattacharjee and Annwesha Dutta
Active filaments driven by tangential forces can become trapped in a spinning state when attached to a heavy head, where activity and inertia drive persistent rotation rather than directed transport. Using three-dimensional Langevin dynamics of tangentially driven bead-spring chains anchored to a common heavy head, we demonstrate that increasing the filament number $\Nf$ systematically rescues directed transport by sterically preventing the coiled conformations that underlie spinning. The rescue is established through three independent diagnostics: (i)~the mean-square displacement recovers monotonic growth (transport rescue), (ii)~the spatial tangent autocorrelation loses its negative dip signaling helical coiling (conformational rescue), and (iii)~the tangent time autocorrelation ceases crossing zero (orientational rescue). At high bending stiffness ($\kb = 1000$), coiling is fully eliminated at a critical filament number $\Nf^* \approx 3$. At moderate stiffness ($\kb = 100$), residual coiling persists ($\min C_s \approx -0.13$) yet transport is still rescued – demonstrating that the destruction of spinning coherence, not coiling elimination, is the essential mechanism. The multi-filament architecture achieves up to five orders of magnitude transport enhancement. Two physically distinct rescue pathways emerge: at high stiffness, steric constraints force filaments into a coordinated bundle sustaining directed propulsion; at low stiffness, steric interactions destroy orientational coherence, producing enhanced active
diffusion. These results demonstrate a purely mechanical, density-independent route to overcome inertia-induced motility arrest, with implications for synthetic microswimmer design, motor-driven filament assays, and multi-filament organization in biological systems.
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Other Condensed Matter · Cross-listed from quant-ph
Efficient Many-Body Shadow Metrology via Clifford Lensing
Sooryansh Asthana, Conan Alexander, Anubhav Kumar Srivastava et al. (+2 more)
Quantum probes that enable enhanced exploration and characterization of complex systems are central to modern science, spanning applications from biology to astrophysics and chemical design. In large many-body
quantum systems, interactions delocalize phase information across many degrees of freedom, dispersing it away from accessible measurements and limiting the scalability of
quantum metrology. Here we show that experimentally accessible Clifford operations acting jointly on
quantum states and observables can refocus this distributed information. These operations implement what we term Clifford
lensing–transformations that coherently localize phase information onto a reduced set of degrees of freedom, mapping optimal measurements onto observables of reduced Pauli weight. We establish a correspondence between
quantum error-correcting codes and interferometric constructions that enforce deterministic phase kickback, and generalize this to
circuits that concentrate many-body phase information onto a controllable subset of
qubits. We further develop partial shadow
tomography protocols for estimating subsystem-supported phases. We experimentally demonstrate these principles in
liquid-state
nuclear magnetic resonance systems of up to fifteen
qubits, achieving optimal sensing with constrained resources. Our results establish a scalable route to coherent control of information flow in interacting
quantum systems, enabling many-body
quantum sensing and multimode interferometry across complex architectures.
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All authors Sooryansh Asthana, Conan Alexander, Anubhav Kumar Srivastava, T. S. Mahesh, Sai Vinjanampathy
Strongly Correlated Electrons
Mixed-State Topological Phase: Quantized Topological Order Parameter and Lieb-Schultz-Mattis Theorem
Linhao Li and Yuan Yao
We investigate the extension of pure-state
symmetry protected topological phases to mixed-state regime with a strong U(1) and a weak $\mathbb{Z}_2$
symmetries in one-dimensional
spin systems by the concept of
quantum channels. We propose a corresponding topological phase order parameter for short-range entangled mixed states by showing that it is quantized and its distinct values can be realized by concrete
spin systems with disorders, sharply signaling phase transitions among them. We also give a model-independent way to generate two distinct phases by various types of translation and reflection transformations. These results on the short-range entangled mixed states further enable us to generalize the conventional Lieb-Schultz-Mattis
theorem to mixed states, even without the concept of spectral gaps and
lattice Hamiltonians.
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Mesoscale and Nanoscale Physics
Identifying the origin of out-of-plane spin polarization in the noncollinear antiferromagnet Mn$_3$Ge
Mingxing Wu, Kouta Kondou, Taishi Chen et al. (+2 more)
The noncollinear antiferromagnets Mn$_3$Sn/Ge emerge as promising
spin-current sources with both in-plane and out-of-plane
spin polarizations, thereby enabling field-free magnetization switching. However, the microscopic origin of the out-of-plane
spin polarization remains under debate, specifically whether it arises from the
magnetic spin Hall effect (MSHE) or the
spin swapping (SSW). Here, we comparatively evaluate the
spin torques in single-
crystal Mn$_3$Ge/Py
bilayers with different crystallographic orientations using the
ferromagnetic resonance technique. The distinct angular dependences of the measured
spin-torque signals provide clear evidence for the bulk MSHE, which depends on
antiferromagnetic order. In addition, we identify the
antiferromagnetic-order independent component originating from the interfacial SSW. The coexisting MSHE and SSW, with comparable magnitudes, give rise to the out-of-plane
spin polarization. Our study disentangles the origins of
spin-torque generation in noncollinear antiferromagnets, providing valuable insights for their spintronic applications.
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All authors Mingxing Wu, Kouta Kondou, Taishi Chen, Satoru Nakatsuji, YoshiChika Otani
Mesoscale and Nanoscale Physics
Layer-selective proximity symmetry breaking enables anomalous and nonlinear Hall responses in $1H$-Nb$X_2$ ($X =$ S, Se, Te)
Yusuf Wicaksono and Toshikaze Kariyado
Nonlinear
Hall responses provide an electrical probe of Berry-
curvature dipoles, but they are
symmetry forbidden in many pristine two-dimensional metals. We show that layer-selective
magnetic proximity provides a
symmetry-controlled route to induce and tune anomalous and nonlinear
Hall responses in metallic monolayer $1H$-Nb$X_2$ ($X=\mathrm{S,Se,Te}$), where the nonmagnetic $D_{3h}$
crystal has vanishing anomalous
Hall conductivity and Berry-
curvature dipole. Fully relativistic density-functional theory combined with Wannier interpolation shows that an out-of-plane proximity exchange preserving $C_3$ generates a sizable sheet anomalous
Hall conductivity, $\sigma^{\mathrm{sheet}}_{xy}\sim 10^{-2}(e^2/h)$ in representative active windows, while the Berry-
curvature dipole remains zero. Breaking $C_3$ by introducing an in-plane exchange component, or by using an orthogonal two-sided exchange texture, produces a tunable Berry-
curvature dipole and hence a nonlinear
Hall response. Its exchange-odd part is linear in the in-plane exchange to leading order in the minimal model; the calculated spectra reach and can exceed $|D_y|\sim10^{-2}$$\mathring{A}$, with the largest and sharpest features in NbTe$_2$. These trends are rationalized by
symmetry analysis and an interface-induced $k$-linear Rashba-Zeeman minimal model. Within the idealized proximity model, an orthogonal dual-interface geometry further provides component-selective sign reversal of first- and second-harmonic
Hall signals in the same
Hall-bar configuration.
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Statistical Mechanics
Universal scaling laws for dynamical-thermal hysteresis
Yachao Sun, Xuesong Li, Yanting Wang et al. (+3 more)
Dynamic hysteresis, the rate-dependent lagged response of materials to external fields, underpins applications from energy-efficient
transformers to gas storage systems. A fundamental yet unresolved question is how the hysteresis loop area $A$ scales with the field sweep rate $R$. Here, we reveal that a competition between the field sweep and thermal fluctuations governs a universal crossover between two scaling regimes: $A - A_0 \propto R^{1/3}$ for $R < R^*$ and $A - A_0 \propto R^{2/3}$ for $R > R^*$, where $A_0$ is the quasi-static area and the crossover rate $R^* \propto T/T_c$ depends on the temperature $T$ and the material's critical temperature $T_c$. We demonstrate these scaling laws universally across experiments of
magnetic materials, simulations of Ising and metal-organic framework models, and analytical solutions of a
stochastic Langevin equation. This framework not only resolves the long-standing non-universality of reported scaling exponents but also provides a direct design principle for the application of dynamic hysteresis.
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All authors Yachao Sun, Xuesong Li, Yanting Wang, Jing Zhou, Haiyang Bai, Yuliang Jin
Materials Science
Fundamentals and applications of aberration corrected high resolution transmission electron microscopy in materials science
Ranjan Datta, Sneha Kobri M. and Sudip Mahato
In this review article fundamentals of aberration corrected phase contrast transmission electron microscopy for the structural characterization of materials at atomic length scale is presented. The word structure entails atomic arrangement as well as electronic structure information of the materials. The article summarily covers a range of topics on the basics of aberrations, aberration correctors, direct image interpretation with negative Cs phase contrast microscopy, a discussion in comparison with the competitive atomic resolution phase contrast methods for example, off-axis electron holography, electron ptychography, differential phase contrast microscopy. Additionally, various examples of quantitative imaging of materials at atomic length scale, associated image simulation and reconstruction methods for retrieving the phase information are presented. With the tremendous advancement in instrumentation and recording devices, potential future perspective of such tools and methods in solving challenging materials science problems are outlined.
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