Materials Science
Predicting energy and structural response to force correction in molecular dynamics
Peng Kang, Da Wan, Shulin Bai et al. (+7 more)
We predict how force correction changes energy exchange and structural statistics by measuring leading response coefficients on shared reference trajectories. Residual power and the displacement virial distinguish the transfer of energy from the change in restoring forces, including intermittent reference updates. Independent simulations then test the predicted kinetic and configurational shifts. A matched-timetable experiment shows that reference timing affects heating through its coupling to the evolving state. In an anharmonic chain, the displacement virial predicts a structural shift missed by a power-only description. Local force constants in silicon predict a complementary directional tradeoff: scalar calibration repairs optical motion while degrading an already accurate low-frequency direction. Full nonlinear trajectories confirm this tradeoff and distinguish the benefits of static
curvature correction and repeated reference impulses. Independent finite-temperature integrals in orthorhombic tin selenide (SnSe) support the configurational-response direction predicted from separate reference calculations. These results provide a physical basis for choosing how reference information enters molecular dynamics. The framework assesses force correction through its effect on atomic motion and statistical observables, beyond the accuracy of individual force evaluations.
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All authors Peng Kang, Da Wan, Shulin Bai, Pengfei Zhang, Peng Wang, Chenglong Wen, Zhen Li, Yu Liu, Lei Zheng, Li-Dong Zhao
Materials Science
Prescreening Point Defects in Semiconductors With Machine Learning
Paul Karlsson, Joel Davidsson and Rickard Armiento
High-throughput calculations using density-functional theory (DFT) are commonly used to explore point defects for applications in power electronics and
quantum technologies. There is currently a major shift away from these traditional simulation techniques towards machine learning (ML) methods. We explore a class of physics-guided ML models for predicting defect formation energies and zero-
phonon lines (ZPL) to identify point defects for
quantum applications. The models are specifically targeted for use in a prescreening step for accelerated high-throughput workflows, and are therefore designed to avoid the costly relaxation step typically present with ML interatomic potentials (MLIPs). We compare performance for single and double point defect systems in 4H-SiC with ridge, kernel ridge, and multilayer perceptron (MLP) models using three different descriptors representing the defect systems. For vacancies and substitutions, the optimized models give mean absolute errors (MAEs) of 0.437 eV for the formation energy and 0.202 eV for ZPLs, which is just above the level at which such predictions can be useful even beyond the targeted prescreening, i.e., in some applications they may completely replace the need for costly DFT calculations. For interstitials the MAEs are larger, 1.101 eV for the formation energy and 0.230 eV for the ZPL, which, while still useful for prescreening, will not generally be useful for more detailed characterization. Hence, while the results may be further improved by model design and optimization, the models presented in this work are already useful for prescreening in high-throughput characterization of point defects.
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Strongly Correlated Electrons
Quantum Hall Ferromagnetism in a Cavity Vacuum
Ceren B. Dag, Luis Brey, Ganpathy Murthy et al. (+1 more)
We uncover a continuous phase transition in a
quantum Hall ferromagnet (QHF) at filling factor $\nu=1$, driven by
vacuum fluctuations of a cavity. Our analysis starts with a Landau level projection in dipole gauge, where we find the states to be well-represented by a tensor product of the electronic and photonic degrees of freedom. Through analytic
spin wave calculations, mean-field theory and density
matrix renormalization group (DMRG) simulations, we show that for a spatially antisymmetric cavity field, the uniform QHF state is stable only for weak light-matter coupling and gives way to states of inhomogeneous electron density above a critical coupling. These states involve "flanks" of uniform QHF fluids, separated by a "compact core" of doubly occupied orbitals with the core size being the order parameter, which we dub as "compact-core phases". While the fully
spin polarized electronic states are product states,
entanglement builds up between the uniform QHF flanks across the compact core in the $S_z=0$
magnetic sector, motivating an ansatz for the compact-core electronic states. The transition boundary is exactly derived for product electronic states in terms of matter and cavity parameters, and numerically confirmed by DMRG. We also study the thin-cylinder limit near the critical point where
quantum fluctuations are enhanced, and the many-body excited states in both phases by focusing on the
entanglement spectrum degeneracies. Remarkably, the
photon number is found to probe the order parameter of the transition, providing a possible experimental signature of the electronic transition and the compact-core states. Our study offers a rare example of a phase of electrons stabilized solely by coupling to the enhanced
vacuum fluctuations of a cavity mode.
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All authors Ceren B. Dag, Luis Brey, Ganpathy Murthy, H.A. Fertig
Strongly Correlated Electrons
The Propagating Nature of Single- and Multimagnons in LaCrO$_3$
Masoud Lazemi, Fabian J. Mohammad, Ellen M. Kiens et al. (+6 more)
The dispersion of an excitation is commonly used to infer its microscopic character: dispersive modes are associated with propagation, whereas nondispersive features are often interpreted as localized. This distinction becomes less straightforward for composite excitations, whose spectral maxima can remain nearly dispersionless even when they are built from propagating quasiparticles. Here we use momentum- and temperature-dependent resonant inelastic X-ray scattering (RIXS) to reveal the origin of multimagnon excitations in antiferromagnetic LaCrO$_3$. Whereas the single
magnon disperses strongly, the two- and three-
magnon features remain nearly flat. On approaching the Neel temperature, thermal population of the
magnon band produces an anti-Stokes branch and opens an additional three-
magnon channel involving the creation of two
magnons and annihilation of one. Its energy and momentum dependence are reproduced by a thermally weighted multimagnon joint density of states calculations. These results establish thermal population as a means of exposing the propagating constituents hidden within nondispersive composite excitations, and position RIXS as a probe of multimagnon dynamics and, ultimately,
magnon-
magnon interactions.
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All authors Masoud Lazemi, Fabian J. Mohammad, Ellen M. Kiens, Yorick A. Birkhölzer, Paras Mehta, Emma van der Minne, Stefano Agrestini, Frank M.F. de Groot, Hebatalla Elnaggar
Soft Condensed Matter · Cross-listed from physics.flu-dyn
On the size and shape of condensing steam jets and plumes
N. Fourcade, F. Poydenot, P. Langlois et al. (+4 more)
Droplet-laden cloud dynamics emerge from coupled phase transitions and turbulent mixing. Combining experiments and mean-field theory, we establish scaling laws for steam-injected clouds in unsaturated air seeded with condensation
nuclei. Depending on whether the cloud is confined to the initial momentum-dominated zone of the jet or extends into the buoyancy-dominated plume, two asymptotic regimes arise. In the momentum regime, cloud dimensions scale with the injector radius. In the buoyancy regime, size follows a \(\dot{m}^{2/5}\) scaling, where \(\dot{m}\) is the injected steam mass flow rate. Assuming inter-droplet air remains humidity-saturated, our mean-field analysis predicts cloud persistence governed by enthalpy and humidity mixing. These findings bridge microphysical processes and macroscale dynamics, offering a quantitative framework for atmospheric cloud
evolution.
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All authors N. Fourcade, F. Poydenot, P. Langlois, F. Barbe, N. Sinnathamby, P. Claudin, B. Andreotti
Quantum Gases
Fast dynamical control of quantum droplets via Feshbach resonances
Jing Li, Thomas Fogarty, Thomas Busch et al. (+1 more)
We propose a variational shortcut-to-adiabaticity scheme for the fast dynamical control of one-dimensional
quantum droplets in ultracold Bose-Bose mixtures. The control is implemented through time-dependent mean-field (MF) and beyond-mean-field (BMF) nonlinearities, which can be adjusted by tuning intra- and interspecies scattering lengths near Feshbach resonances. Using a bright-droplet variational ansatz, together with inverse engineering, we derive time-dependent interaction protocols that connect prescribed initial and target self-bound states while suppressing residual excitations. We analyze three representative settings: simultaneous control of the MF and BMF terms, control with fixed BMF nonlinearity and time-dependent MF interaction, and control with fixed MF nonlinearity and time-dependent BMF interaction. For the constrained cases, additional variational degrees of freedom are introduced to optimize the protocols while respecting the imposed restrictions. Direct numerical simulations of the extended Gross-Pitaevskii equation confirm final fidelities exceeding $0.99$ on short time scales, and show that the optimised protocols are robust against finite calibration errors of the nonlinear control strength. Our results provide a route toward fast state-to-state manipulation of self-bound
quantum fluids and may be useful for controlled matter-wave engineering in ultracold mixtures.
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All authors Jing Li, Thomas Fogarty, Thomas Busch, Andreas Ruschhaupt
Materials Science · Cross-listed from cs.CE
A property-registry contract for retrieve-or-refuse thermal-mechanical lattice search
Shaoliang Yang, Henry Chu, Zu Yashengjiang et al. (+1 more)
Early thermal-mechanical
lattice requirements are knowledge-intensive and often jointly unsatisfiable: an engineer asks for a
cell that is light, stiff, laterally conducting and cheap, and no
cell in the library satisfies it. A design system should say so, and say which requirement to loosen and by how much, rather than return the nearest row. A generative model can return a candidate even when the library holds none. This work applies established conflict diagnosis to a catalogue of homogenised properties. Search over 1,397 homogenised unit
cells and 19 base materials (26,543 combinations) returns a catalogue row that a second solver can rebuild, or, for an empty feasible set of at most eight constraints, inclusion-minimal unsatisfiable subsets (MUS) and the slack of a repair, not a neighbour. One registry declaration generates the
prompt and the evaluator, so undeclared parsed keys cannot reach search. On a frozen suite of 64 typed queries, retrieve-or-refuse matches min-repair on every feasible query (48/48) and refuses every empty one (16/16) with MUS and slack. Constraint-ignoring nearest-neighbour and penalty search violate stated cost or density limits. On 216 empty queries, repairs printed at three significant figures and rounded outward stay feasible in every case (216/216). When density and cost must be kept, a list of minimum-cardinality repairs keeps them on 209 of 211 queries; a protection-first repair keeps them on all 211, the same as full diagnosis. A 308-request parse
benchmark is a template-text check, not unconstrained engineer prose.
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All authors Shaoliang Yang, Henry Chu, Zu Yashengjiang, Jun Wang
Materials Science
Colossal magnetostriction effect in rare-earth orthoferrites
Moumita Das, Arup Ghosh, Moumita Nandi et al. (+3 more)
Within the entire gamut of magnetostrictive, piezomagnetic, and ferromagnetic shape
memory alloy systems, the striction effect is found to vary from a few tens of parts per million to a few percent. Here, we report the observation of an unprecedentedly large
magnetic-field-induced
lattice strain along the $c$ axis (more than 60-100% at 90 kOe field) in single
crystals of orthorhombic $R$FeO$_3$ ($R$ = Dy, Ho) below their
spin-reorientation transition temperature $T_{SR}$. However, the striction effect is two orders of magnitude smaller along the $a$ and $b$ axes. Like magnetostriction, the magnetodielectric effect is highly anisotropic and very large along the $c$ axis. Such gigantic striction and dielectric effects along the $c$ axis arise as a result of a
magnetic-field-induced first-order structural phase transition which possibly stems from large
spin-orbit coupling (and, thereby, enormous magnetocrystalline anisotropy). The observed colossal striction in rare-earth orthoferrites could open new opportunities for applications requiring large, reversible
magnetic-field-induced strain.
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All authors Moumita Das, Arup Ghosh, Moumita Nandi, Arumugam Thamizhavel, Dipten Bhattacharya, Prabhat Mandal
Strongly Correlated Electrons
Rhombohedral Multilayer Graphene as a $p$-Wave Magnet
Rintaro Eto and Johannes Knolle
We propose rhombohedral multilayer
graphene in an applied in-plane
magnetic field as a highly tunable platform for nonrelativistic collinear $p$-wave magnetism. The orbital coupling to the
magnetic field breaks time-reversal
symmetry and, together with interaction-driven layer antiferromagnetism, generates an odd-in-momentum
spin splitting without relying on
spin-orbit coupling. Using a minimal low-energy effective theory, we show that the resulting $p$-wave
spin splitting is strongly enhanced with increasing layer number. This enhancement originates from the surface-localized nature of the low-energy states and their layer-dependent orbital coupling to the in-plane field. The Zeeman coupling only weakly perturbs this predominantly orbital-field-induced mechanism. We further estimate stability of the $p$-wave magnetism under hole-doping and distinct transport signature using a more realistic Hubbard model. Our results establish orbital coupling to an external
magnetic field as a controllable route to odd-parity
spin splitting in collinear magnets.
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Mesoscale and Nanoscale Physics
Persistent nonlinear Hall effect driven by parallel field across a topological phase transition and intraband sign-reversing integer quantum Hall effect
Suheel Ahmad Malik, M. A. H. Ahsan and SK Firoz Islam
We investigate the linear and nonlinear Hall effects in a two-dimensional Rashba
spin-orbit coupled nodal ring electronic system. We consider both the cases of linear Hall effect, the Berry
curvature induced anomalous Hall and the perpendicular
magnetic field-induced integer
quantum Hall effect. We observe that the system exhibits a topological gap along the boundary of the nodal ring that strongly depends on the radius of the nodal ring and the strength of the Rashba
spin-orbit interaction, resulting in the
quantum anomalous Hall effect. Subsequently, we include a perpendicular uniform
magnetic field and obtain the exact Landau levels that exhibit sign reversal in the slope with
magnetic field around the ring boundary. This causes a sign reversal in the
quantum Hall conductivity in the same band by tuning the
magnetic field. Most importantly, we also show that when the
magnetic field is strictly parallel to the system, it can induce an anisotropy to the Berry
curvature that leads to the emergence of the nonlinear Hall effect. Additionally, tuning the parallel field can close and reopen the topological gap, resulting in the reverse topological phase transition from the topological Chern
insulator to a trivial
insulator. The nonlinear Hall effect remains persistent in both phases, but its dependence on the chemical potential exhibits distinct signatures. Noticeably, the nonlinear Hall response exhibits a sign-changing peak structure in Chern insulating phase whereas it displays a single-sign response in trivial insulating phase. These distinct signatures suggest that nonlinear Hall can serve as a probe to study such a topological phase transition.
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Materials Science
Misfit-dislocation hierarchy governs sliding of asymmetric non-CSL grain boundaries
Kunqing Ding, Yazhuo Liu, Yin Zhang et al. (+3 more)
Grain boundaries (GBs) strongly affect the mechanical response of polycrystalline materials, yet most atomistic studies have focused on coincidence site
lattice (CSL) boundaries. Motivated by in situ atomic-resolution observations, we investigate step-free sliding along asymmetric non-CSL tilt GBs in face-centered cubic (FCC) metals using atomistic modeling. In these incommensurate GBs, a dense array of non-glissile primary misfit dislocations accommodates local interfacial mismatch, whereas a more widely spaced array of glissile secondary misfit dislocations accommodates residual mismatch. Uniform-sliding calculations reveal two distinct quantities: the minimum GB structural periodicity {\lambda}, defined by the repeating arrangement of primary GB misfit dislocations, and the slip vector b, corresponding to the minimum displacement-shift-complete translation that restores an equivalent GB structure. Nonuniform sliding proceeds through the glide of secondary GB misfit dislocations, which carry b and transform successive boundary segments between crystallographically equivalent translation states. The characteristic spacing between secondary misfit dislocations defines a longer periodicity {\Lambda}. For the representative {331}/{111} GB, each secondary misfit dislocation glides through a thermally activated two-step kink-pair mechanism below the athermal stress, advancing by one structural period {\lambda}. These results establish a unified crystallographic and dislocation-based framework for understanding stress-driven sliding in structurally complex asymmetric GBs.
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All authors Kunqing Ding, Yazhuo Liu, Yin Zhang, Lihua Wang, Xiaodong Han, Ting Zhu
Materials Science
Origins of Pressure-Enhanced Thermal Transport in Organic Semiconductors
Lukas Legenstein, Sandro Wieser, Michele Simoncelli et al. (+1 more)
While pressure is known to dramatically alter the electronic properties of organic
semiconductors, its impact on their thermal conductivity remains poorly understood. We combine machine learned potentials with the Wigner transport equation to compute the pressure-dependent thermal conductivity of crystalline naphthalene as a model system. When high-pressure reference data are included in the training, our simulations quantitatively reproduce the experimentally observed dramatic increase in thermal conductivity for compressed naphthalene. Most importantly, our results reveal the microscopic origin of this massive enhancement: pressure stiffens especially the intermolecular bonds, increasing the group velocities of heat-carrying
phonons and simultaneously suppressing the scattering that impedes intraband (propagation) thermal transport. In contrast, interband (tunneling) transport is relatively weakened by a reduced spectral overlap between different
phonon bands. These findings provide fundamental insights into heat conduction in soft molecular materials and suggest that strengthening intermolecular interactions, here, via applying pressure can be used to tune thermal transport in molecular
crystals.
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All authors Lukas Legenstein, Sandro Wieser, Michele Simoncelli, Egbert Zojer
Strongly Correlated Electrons
Finite-temperature quantum Monte Carlo study of Dirac quantum criticality: Algorithmic advances and comprehensive analysis
Hou-Min Du, Qian Sun and Yuan-Yao He
We present a systematic study of the
quantum phase transition from a Dirac semimetal to an antiferromagnetic Mott
insulator in the honeycomb-
lattice Hubbard model, using finite-temperature auxiliary-field
quantum Monte Carlo (AFQMC) simulations. Given the dynamical critical exponent $z=1$ at criticality, we scale the inverse temperature $\beta$ with the linear system size $L$, i.e., $\beta t=L$ (with $t$ as the hopping amplitude), to approach the thermodynamic and zero-temperature limits simultaneously. On the algorithmic front, we generalize the fast
Fourier transform in path propagation to multi-sublattice systems and employ the delayed update technique in configuration updates to accelerate the AFQMC simulations. These advances enable us to access unprecedented system sizes of up to $3528$ sites (with $L=42$ and $\beta t = 42$). We additionally use twist-averaged boundary conditions to reduce the finite-size effects in computed observables. On the physical side, we determine the Dirac
quantum criticality via finite-size scaling analysis of the
spin correlations and off-diagonal single-particle Green's function, and locate the critical point at $U_c/t=3.731(4)$ with the critical exponents $\nu=1.097(7)$, $\eta_{\phi}=0.72(2)$ and $\eta_{\psi}=0.155(6)$. We further corroborate the critical point by examining several relevant quantities, including the quasiparticle weight, Fermi-
liquid parameter, charge compressibility, $U$-derivative of double occupancy, and fidelity susceptibility. Our work establishes an independent
benchmark for the chiral Heisenberg Gross-Neveu-Yukawa criticality in the honeycomb Hubbard model, offering a complementary perspective to previous ground-state simulations.
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Statistical Mechanics
Thermodynamic Geometry of an Ideal Quon Gas
Leila Yousefzadeh, Hosein Mohammadzadeh, Habib Esmaili et al. (+2 more)
We investigate the
equilibrium thermodynamics and thermodynamic Riemannian geometry of an ideal quon gas within the grand canonical ensemble. By incorporating the algebraic deformation parameter $q$, the system generalizes standard bosonic behavior while recovering the conventional ideal Bose gas in the undeformed limit. A rigorous examination of the ground-state occupation reveals two disconnected mathematical domains of the fugacity. By enforcing thermodynamic continuity, single-valuedness, and consistency with the high-temperature classical limit, we exclude the second mathematical branch and establish the lower interval as the unique physically admissible state space. This identifies the deformation parameter as an intrinsic, generalized Bose–Einstein condensation threshold. Employing the Fisher-Rao metric on the
equilibrium parameter
manifold, we probe the thermodynamic scalar
curvature across all temperature regimes. The scalar
curvature remains strictly positive throughout the physical domain, confirming that the deformation preserves an effectively attractive statistical interaction without inducing fermionic tendencies. Near the critical condensation threshold, the
curvature increases sharply and exhibits a definitive divergence, providing an unambiguous
geometric signature of macroscopic coherence and critical fluctuations. Below the transition temperature, the pinning of fugacity eliminates a fluctuating degree of freedom, collapsing the scalar
curvature to zero.
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All authors Leila Yousefzadeh, Hosein Mohammadzadeh, Habib Esmaili, Zahra Ebadi, Morteza Nattagh Najafi
Superconductivity · Cross-listed from physics.ins-det
Constraint-Traceable Liquid-Nitrogen Dewar Design for Low-Noise HTS-SQUID Magnetometry
Xinmin Shi, Bingke Xiang, Lingtong Hou et al. (+9 more)
Compact high-temperature superconducting
quantum interference device (HTS-SQUID) magnetometers require a
liquid-nitrogen Dewar that balances operating duration against instrument-envelope and mass constraints. Here we introduced a constraint-traceable design workflow in which body radius and neck-length fraction were scanned under fixed outer-envelope volume and geometry-based mass limits. The longest-duration feasible grid point lay adjacent to the 3.85 kg and 550 mm constraint intersection, predicting 224 h hold time from a body-only initial fill to a residual
liquid depth of 10 mm. A reference Dewar was experimentally monitored for 137.3 h, consuming 1.22 L
liquid-nitrogen of its initial inventory. A thermal model calibrated over the first 40 h reproduced the remaining 97.3 h. Device measurements at
liquid-nitrogen temperature showed a superconducting transition and Fraunhofer-like junction response, a maximum voltage-modulation depth of 36.2 $\mu$V, and a median noise level of 41.5 fT Hz$^{-1/2}$ from 100 to 1000 Hz. These results establish a reproducible method for selecting Dewar geometry under coupled constraints and demonstrate compatibility with long-endurance and low-noise HTS-SQUID magnetometer systems.
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All authors Xinmin Shi, Bingke Xiang, Lingtong Hou, Wanjuan Tang, Geming Zhang, Shiqun Liu, Ruonan Wang, Yibo Wang, Zhiqiang Cao, Xueshen Wang, Xueying Zhang, Xiaoyang Lin
Statistical Mechanics
Thermodynamic Realizability of Hidden Markov Processes: Attainment, Observable Certificates, and the Price of Architecture
Murad Aznagulov
What is the least dissipative finite Markov machine that can reproduce a given
stochastic process exactly? A basic compactness worry is that a minimizing sequence might lower its cost only by sending microscopic rates to infinity, never converging to an actual finite-rate machine. We prove that this escape is impossible at fixed hidden dimension. States of vanishing stationary occupation can be traced out, and infinitely fast conductance classes can be contracted, without increasing
entropy production or losing the limiting observed path law. Hence the exact-law cost $V_n(P)$ is attained and lower semicontinuous at every fixed state count, with no cap on rates or mean activity. Adding a positive price $\kappa$ per used hidden state yields an attained optimum over all finite dimensions and an exact representation by globally calibrated lower certificates built from finitely many observable path expectations. The lower envelope $G_\kappa(P)=\min_n[V_n(P)+\kappa n]$ defines an architecture phase diagram whose slope is the selected state count; divergence of that count as $\kappa\downarrow0$ is equivalent to failure of any finite machine to attain the all-dimension infimum $V_\infty(P)$. For the two-block renewal family $P_q$, we derive complete finite-dimensional phase-type cancellation equations, give an explicit four-phase counterexample to a tempting restricted parameterization, and prove strictly positive minimal dissipation at every feasible finite dimension for all $0<q<1$. These results reduce the remaining problem to one sharp question: can growing hidden architecture drive the dissipation of $P_q$ to its all-dimension infimum without any finite optimizer, and in the strongest scenario, to zero?
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Superconductivity
Altermagnetism across the BCS-BEC crossover
Iogann Tolbatov and Luca Salasnich
We study a two-dimensional paired Fermi system in which altermagnetism produces a
spin splitting that depends on momentum. The interaction strength is described through the two-body binding energy, so that the chemical potential and pairing gap evolve self-consistently from the weak-coupling Bardeen-Cooper-Schrieffer (BCS) regime to the strong-coupling Bose-Einstein-condensate (BEC) regime at fixed density. The stability of the uniform paired state is examined by giving the pairs a small center-of-mass momentum and following the resulting change in free energy. We show that at zero temperature, the phase stiffness follows a universal quadratic suppression, $J/J_0 = 1 - (\alpha/\alpha_0)^2$, across the entire fully gapped crossover regime. Deviations from this relation emerge only on the BCS side upon the opening of gapless Bogoliubov pockets, which rapidly reduce the stiffness and can trigger an instability toward finite-momentum pairing. In the BEC regime, this universal quadratic correction corresponds to the altered effective mass of the tightly bound composite
bosons. The model therefore provides a simple setting in which to compare altermagnetic pair breaking on the BCS and BEC sides of the crossover.
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Disordered Systems and Neural Networks
Why 2D Models Fail to Capture Flow Properties in 3D Heterogeneous Media: A Connectivity Perspective
Cristian Picighelli, Ivan Colecchio, Marcelo Piva et al. (+2 more)
We analyze how the equivalent hydraulic conductivity, $K_{eq}$, varies with the coarsening scale $\lambda/I$ in 2D and 3D heterogeneous media. Their local hydraulic conductivity, $k({\bf r})$, follows a lognormal distribution in all cases, while spatial connectivity of $k({\bf r})$ ranges from high (HCS), through intermediate or multi-Gaussian (ICS) and low (LCS), to unstructured (NS). Using a
stochastic approach, we characterize the full distribution $P[\log(K_{eq})]$, and its moments: mean $\langle K_{eq}\rangle$, log-variance $\sigma_{\log(K_{eq})}^{2}$, and log-skewness $\gamma_{\log(K_{eq})}$, as a function of $\lambda/I$. Significant contrasts appear between 2D and 3D, which we interpret in terms of two key factors associated with spatial dimensionality. We observe that, compared with ICS, LCS and HCS exhibit two distinct features: existing analytical expressions for coarse-graining of $k({\bf r})$ in multi-Gaussian media do not apply, while $P[\log(K_{eq})]$ deviates from Gaussian at all scales $\lambda/I$. Critical path analysis is then used to quantify the connectivity of our samples, and show that $K_{eq}$ exhibits a power-law dependence on it. Our results reveal that connectivity can lead to substantial differences between 2D and 3D macroscopic flow properties, even for the same geostatistical parameters, highlighting the severe limitations of using 2D models to represent 3D flows.
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All authors Cristian Picighelli, Ivan Colecchio, Marcelo Piva, Alejandro D. Otero, Alejandro Boschan
Soft Condensed Matter
Glassiness and dynamic arrest in magnetic and non-magnetic colloids
Anuj Kumar Singh, Lambert Münster, Martin Weigel et al. (+1 more)
We investigate and compare a range of indicators for glassiness in monodisperse
magnetic and non-
magnetic soft-sphere fluids at low temperatures with a view to exploring the effect of the
magnetic moment. We perform extensive molecular dynamics simulations using the Stockmayer model for
magnetic fluids and a pure Lennard-Jones interaction for the non-
magnetic case. Our investigations involve quenching experiments, in which both systems are rapidly cooled deep below their freezing temperatures. Although the Lennard-Jones fluid forms compact aggregates, the inclusion of dipolar interactions promotes the development of branched and open morphologies. After characterizing the static properties of the frozen structures, we focus on their dynamics. A key observable is the self-part of the van Hove function, which measures the probability that a particle is displaced by a distance $\Delta$ over time $t$. In both fluids, this function exhibits non-Gaussian behavior — thereby providing a signature of dynamic heterogeneity and glassiness. This behavior stems from a separation of time scales between two distinct processes: mobile particles that escape their environments and immobile particles that vibrate within cages. In particular, we find a heavier tail in the van Hove function for the Stockmayer fluid, which is a consequence of the strongly correlated motion in chain-like structures found there. These findings shed light on core relaxation mechanisms in
magnetic fluids, advancing our understanding of magnetically responsive colloidal systems.
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All authors Anuj Kumar Singh, Lambert Münster, Martin Weigel, Varsha Banerjee
Materials Science
Binder chemistry sets the interfacial balance constant in CsPbBr$_3$ nanocrystal supercapacitor electrodes
Arun Kumar and Monojit Bag
Previous work on lead-free tin halide perovskites showed that the binder instead sets the electrolyte concentration at which capacitance is maximised, following the relationship $100 \times [\mathrm{Li}^+]_{\mathrm{opt}} + \mathrm{PVDF}_{\mathrm{wt}\%} = \xi_{\mathrm{Int}}$ with $\xi_{\mathrm{Int}} = 25 \pm 2.5$, established by varying the loading of a single
polymer. Whether $\xi_{\mathrm{Int}}$ is universal or specific to that
polymer has not been tested. Here, four binders spanning fluorinated (PVDF), carboxylic (PAA), cellulosic (CMC) and sulfonic (PEDOT:PSS) chemistry are compared on $\mathrm{CsPbBr_3}$ nanocrystal electrodes at four LiTFSI concentrations in acetonitrile, with binder loading fixed at 15 wt% and all other formulation variables held constant. The relationship applies to $\mathrm{CsPbBr_3}$: PVDF at 15 wt% gives an optimum at 0.10–0.15 M and 112 F g$^{-1}$, against 126 F g$^{-1}$ reported for $\mathrm{CsSnCl_3}$ under the same conditions, extending the result to a different B-site cation, halide and
crystal system. PVDF and CMC optimise at 0.10 M, giving $\xi_{\mathrm{Int}} = 25$, while PAA and PEDOT:PSS optimise at 0.15 M, giving $\xi_{\mathrm{Int}} = 30$, with maximum values of 188 F g$^{-1}$ for PAA and 146 mF cm$^{-2}$ for PEDOT:PSS. The two binders showing the shift carry ionisable acid groups at high density, indicating that $\xi_{\mathrm{Int}}$ expressed in weight percent requires a binder-specific value. In all four electrodes, $\mathrm{CsPbBr_3}$ converts to $\mathrm{PbBr_2}$ and CsBr during electrochemical characterisation, and the surface lead content of the PEDOT:PSS electrode decreases.
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Statistical Mechanics
A New Framework for Interfacial Statistics: Exact n-Point Correlations of Gaussian Level Sets
Aleksei M. Cherkasov, Kirill M. Gerke and Aleksey Khlyupin
We derive exact analytical expressions for higher-order correlations of Gaussian level-set interfaces, establishing a direct link between bulk field statistics and interface geometry. This framework enables efficient reconstruction of disordered media, detailed modeling of {Gaussian foams}—structured, double-thresholded interfaces with tunable morphology—and analysis of {
memory-enhanced anisotropy} reflecting directional persistence in surface structure. These results open new possibilities for characterizing complex transport, guiding
stochastic reconstructions, designing materials with desired properties, quantifying the information content of correlation functions and modelling directional processes on irregular boundaries.
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Statistical Mechanics
Conserved quantities in a bosonic tight-binding chain with non-Hermitian quartic terms
Tetsuya Iwasaki and Hosho Katsura
We investigate local conserved quantities in non-Hermitian bosonic
lattice systems whose underlying Yang–Baxter structure remains unclear. Focusing on a one-dimensional bosonic chain with quartic interactions of creation operators, we provide a new representation of the local conserved quantities previously constructed by Sanatani and Shiraishi. Using
Fourier transformation and trigonometric identities, we systematically derive these conserved quantities and show directly that they form a mutually commuting family. We further extend the construction to interactions extending beyond a single site, cubic interactions, asymmetric hopping, and an on-site potential. Our results provide a unified framework for constructing and characterizing local conserved quantities in this class of non-Hermitian many-body systems.
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Disordered Systems and Neural Networks
Statistical Landscape Exploration and Weak-Field Defects in Selective Oscillator Ising Machines
Ömer Önder and Ayd{\i}n Cem Keser
Oscillator Ising machines (OIMs) provide an analog dynamical approach to combinatorial optimization, but comparatively little is known about the statistical structure of the ensembles they generate. Using the Sherrington-Kirkpatrick (SK)
spin-glass model, we introduce a selective oscillator scheme, OIM+, in which successive annealing epochs are combined with energy-based elimination and repopulation of replicas. We characterize the resulting states through overlap distributions, Hamming distances, hierarchical clustering, and local-field statistics. OIM+ explores structured low-energy regions while retaining a nontrivial ensemble of configurations despite repeated selection. We identify sparse weak-local-field residual defects as a characteristic limitation of the dynamics. A short Metropolis-Hastings refinement preferentially corrects these defects, indicating that the oscillator dynamics performs the dominant collective exploration while the remaining corrections are predominantly local. The weak fields arise mainly from cancellation among competing interaction terms rather than uniformly weak couplings. The same behavior persists for an antiferromagnetically biased SK ensemble, where the hybrid method reaches a pooled mean energy comparable to a substantially longer pure Metropolis anneal. The complete protocol also achieves competitive performance on standard G-set Max-Cut
benchmarks. These results suggest a natural division of labor between collective analog search and targeted local refinement.
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Statistical Mechanics · Cross-listed from q-bio.PE
How deterministic trajectories and their fluctuations underlie allele-frequency statistics in the strong-selection regime
David Waxman
We determine statistics of allele-frequency trajectories across replicate populations. Defining $R = 2N_e|s|$ where $N_e$ is the effective population size and $s$ is the additive selection coefficient of a focal allele, we focus on strong selection which corresponds to $R \gg 1$. Strong selection does not require large selection coefficients: in populations of realistic size, it can readily arise from small selection coefficients. Our analysis concerns a biallelic locus over timescales on which mutation can be neglected. Every allele-frequency trajectory belongs to one of two absorbing classes: fixation or loss. When $R$ is large, individual allele-frequency trajectories can appear nearly deterministic. This does not imply that an approximation of allele-frequency statistics can be based on a single deterministic trajectory. For a beneficial allele, the deterministic trajectory approaches fixation, yet a non-negligible fraction of
stochastic trajectories may be lost. Ignoring trajectories that achieve loss can produce severely erroneous statistics. We address this by conditioning separately on the eventual loss and eventual fixation of the focal allele. This yields an outcome-conditioned representation of a statistic. In the strong-selection regime, we apply a small-noise expansion that reasonably captures transient behaviours of statistics while recovering their exact long-time limits. We illustrate results with numerical examples for the mean allele frequency and its variance. The biological interpretation of this work is that, even under strong selection, both trajectory types are of importance. We provide a simple framework for calculating time-dependent allele-frequency statistics relevant to experimental
evolution, longitudinal population-genomic data, and the dynamics of alleles driving selective sweeps.
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Statistical Mechanics
Phase ordering kinetics in Light-Heavy-Vacancy model: unusual coarsening dynamics
Chandradip Khamrai and Sakuntala Chatterjee
We study a one dimensional
lattice model of coupled driven system where two kinds of hardcore particle species, `light' and `heavy', move on a fluctuating landscape. Light particles prefer to move upward along the local height gradient of the landscape, and heavy particles prefer to move downhill. In addition, these particle species also exert bias on the local height profile. The unoccupied or vacant parts of the landscape experience no bias and undergo symmetric height fluctuations. In an earlier work, we had derived a phase diagram of the system consisting of different kinds of ordered and disordered phases. In the ordered phase, one or both particle species phase-separate, while the landscape forms a large hill or deep valley. Here we study coarsening by monitoring the development of long-range order in the particles and landscape from an initially disordered state. Unlike conventional phase-ordering systems, where coarsening proceeds through the formation and merger of ordered domains, here we find that domains formed at early times become unsustainable at later times. Instead of merging together, these early domains disintegrate and new domains emerge which finally give rise to large scale ordered structure in the long time limit, resulting a highly unusual coarsening behavior. For particle coarsening, the characteristic length scale grows with two distinctly different power law exponents at early and late times. The landscape coarsening is even more dramatic where the length scale decreases for brief time-intervals, instead of increasing continuously. The height fluctuations of the landscape shows periodic oscillations with time during the coarsening phase. Using linear hydrodynamics we explain that this is caused by three normal modes which move through the system like travelling waves. We calculate the propagation velocities of these modes within mean field approximation.
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Soft Condensed Matter
Anisotropic Nanoparticle Rejamming Triggers Thermodynamic Cavitation in Elastomer Nanocomposites
Harshad Bhapkar, Pierre Kawak and David S. Simmons
Nanoparticles can dramatically reinforce elastomers while paradoxically causing cavitation at lower strains. Despite decades of research, the microscopic origin of this behavior has remained unsettled. Here, molecular dynamics simulations reveal that cavitation and failure arise from the nanoparticulate reinforcement mechanism itself. Initial jamming of the nanoparticulate network leads to a buildup of negative pressure in the elastomer
matrix, reinforcing it and simultaneously driving it towards a cavitation limit. This crisis is initially averted by yield of the particle network. However, an anisotropic rejamming event of the nanoparticles ultimately drives a runaway negative pressure buildup that leads to cavitation and failure. These results identify nanoparticle-network-induced thermodynamic cavitation as the origin of void formation in elastomeric nanocomposites, and they establish collective filler dynamics as a potential point of control of ultimate failure.
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Materials Science
Contribution of photogenerated charge carriers to photothermal effect in optically opaque semiconductor samples
Milica Dragas, Slobodanka Galovic and Katarina Djordjevic
As a consequence of
laser radiation absorption, the photothermal response of
semiconductors is governed by both the thermalization of the
crystal lattice and the dynamics of photogenerated charge carriers. This carrier-related contribution leaves a characteristic signature in the temperature field through carrier
diffusion and recombination, making the photothermal response sensitive to electronic transport and recombination properties. This sensitivity provides the basis for using photothermal methods to characterize the electronic properties of
semiconductors. In this paper, we develop a theoretical model of the photothermal response of moderately doped opaque
semiconductors under harmonically modulated
laser excitation, accounting for the generation,
diffusion, and recombination of minority charge carriers. We analyze how carrier lifetime,
diffusion length, and surface recombination velocity affect the resulting temperature field and, consequently, the photothermal signal. In particular, we show that the thermal contribution associated with carrier recombination remains nonzero even when the surface recombination rate vanishes and for short carrier lifetimes, demonstrating that the signature of photogenerated carriers may persist under conditions where their contribution might otherwise be expected to become negligible. The results provide guidance for both the design and interpretation of photothermal and photoacoustic experiments, including the choice of modulation frequency and detection geometry, to enhance the sensitivity to carrier-related thermal signatures and improve the determination of electronic properties of
semiconductor materials and devices.
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Mesoscale and Nanoscale Physics
Giant second-harmonic generation in few-atomic layer metals
Alessio Zaccone
Quantum confinement restructures the electronic phase space of ultrathin metals, but the resulting density-of-states (DOS) change is not generically large. We show that, within a three-dimensional confinement theory based on the suppression of long-wavelength electronic states, the Fermi-level DOS enhancement on the weak-confinement branch is bounded by $(4/3)^{1/3}-1\simeq10.1\%$. Instead, confinement-induced redistribution of electronic phase space can be strongly amplified by resonant denominators in the second-order susceptibility. A minimal double-resonance closure predicts giant amplification when the film thickness approaches $L_c=(2\pi/n)^{1/3}$, where $n$ is the carrier density, and a dominant optical pathway lies within a dephasing linewidth of resonance. Applied to recent Ag(111) measurements, the theory gives an effective phase-space carrier density parameter $n_{\rm eff}\simeq3.6\times10^{20}\,\mathrm{cm}^{-3}$, a tenfold enhancement of $|\chi^{(2)}|$, and hence the observed $\sim100$-fold increase of thickness-normalized second-harmonic-generation efficiency, together with the observed non-oscillatory thickness dependence.
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Mesoscale and Nanoscale Physics
First Demonstration of Flip DRAM from Process, Architecture to System to Push DRAM Scaling beyond 4F2: 2F2 Self-aligned Flip Vertical Channel Transistor (FVCT) DRAM and Flip WL (FWL) 3D-DRAM
Yu Liu, Xinyue He, Yanbang Chu et al. (+19 more)
For the first time, we proposed a novel stacking technology for DRAM scaling by flipping and backside processes, making full use of DRAM wafer's backside and investigating it on both 4F2 and 3D-DRAM. For 4F2 VCT, 2F2 Flip VCT featuring self-aligned back-to-back stacked 1T1C bitcell, with various BL and WL configurations, were studied and key process modules such as self-aligned stacked vertical channel, BL and WL formations, wafer bonding and flipping, substrate thinning and low-R Co storage node (SN) were successfully developed, addressing the potential thermal, misalign and parasitic concerns in the Flip VCT process. A full DRAM DTCO framework was also established from device to mat and chip level. Compared to 4F2 VCT DRAM with the same mat size, 2F2 FVCT delivers 27.5% less parasitics, 11% better sense margin, 16.3% higher charge sharing (CS) speed and 50% less area. For 3D-DRAM, a brand-new flip WL staircase design with peripheral
circuit innovations was studied and proved to have 25% density gain, 15.1% faster turn-on speed and 6.8% less CS time, proving further extendibility of flip technology on DRAM.
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All authors Yu Liu, Xinyue He, Yanbang Chu, Siyuan Liu, Jianxiang Jin, Fangcheng Sun, Yuyang Qiao, Xu Tian, Lan Li, Baokang Peng, Lining Zhang, Xing Wu, Pengpeng Ren, Zhigang Ji, Zongwei Wang, Lijie Zhang, Xinwei Wan, Weihai Bu, Ming Li, Runsheng Wang, Heng Wu, Ru Huang