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Physics Condensed Matter

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Wednesday 17 December

Statistical Mechanics · Cross-listed from cs.LG

Statistics of Min-max Normalized Eigenvalues in Random Matrices

Random matrix theory has played an important role in various areas of pure mathematics, mathematical physics, and machine learning. From a practical perspective of data science, input data are usually normalized prior to processing. Thus, this study investigates the statistical properties of min-max normalized eigenvalues in random matrices. Previously, the effective distribution for such normalized eigenvalues has been proposed. In this study, we apply it to evaluate a scaling law of the cumulative distribution. Furthermore, we derive the residual error that arises during matrix factorization of random matrices. We conducted numerical experiments to verify these theoretical predictions.
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Statistical Mechanics

Dynamical Scarring from Scrambling in Two Dimensional Topological Materials

Out-of-time ordered correlators are a probe of how the information of an initial perturbation is effectively scrambled under unitary time evolution, widely used to study quantum chaos. They have also been used to demonstrate that information is trapped in the zero dimensional edge modes of topological insulators and superconductors, and does not become scrambled. Here we study scrambling in two dimensional topological models. In the bulk the butterfly velocity, the speed at which the out-of-time ordered correlator spreads, gains a directional dependence from the underlying lattice. Furthermore when there are chiral or helical edge modes present these cause a form of dynamical scarring. The information about an initial perturbation on the boundary of the system travels around the edge, carried by the edge modes, but is not scrambled over very long time scales. The direction and speed of the scars are given by the velocities of the linearly dispersing edge modes. We further show that these scars do not interact, passing through each other. We back up these results with analytical and numerical calculations on exemplary models.
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Materials Science

Ultrafast Strongly Anisotropic Valleytronics in SnSe

Valleytronics aims to control electrons in a valley-specific manner for quantum information manipulation. Due to their strong in-plane anisotropy, which enables polarization-controlled optical transitions to distinct nondegenerate valleys, group-IV monochalcogenides have been recently proposed as promising candidates for next-generation valleytronic materials. However, ultrafast nonequilibrium dynamics following optical preparation of valley-polarized states remain completely unexplored in these systems. Combining time- and angle-resolved extreme-ultraviolet photoemission spectroscopy with time-dependent Boltzmann equation simulations, we investigate ultrafast valley polarization dynamics following polarization-controlled photoexcitation in SnSe. We show that selective excitation to valleys at global conduction minima yields nearly unity and time-independent valley polarization. In contrast, photoexcitation to the other valley channel leads to ultrafast decay and reversal of valley polarization on sub-picosecond timescales due to intervalley scattering mediated by strong electron-phonon coupling with an optical phonon mode. Our findings reveal strongly anisotropic and radically different nonequilibrium valley physics than in most common two-dimensional valleytronics materials.
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All authors Yiming Pan, Sotirios Fragkos, Dominique Descamps, Stéphane Petit, Fabio Caruso, Samuel Beaulieu

Disordered Systems and Neural Networks

Consecutive-gap ratio distribution for crossover ensembles

The study of spectrum statistics, such as the consecutive-gap ratio distribution, has revealed many interesting properties of many-body complex systems. Here we propose a two-parameter surmise expression for such distribution to describe the crossover between the Gaussian orthogonal ensemble (GOE) and Poisson statistics. This crossover is observed in the isotropic Heisenberg spin-$1/2$ chain with disordered local field, exhibiting the Many-Body Localization (MBL) transition. Inspired by the analysis of stability in dynamical systems, this crossover is presented as a flow pattern in the parameter space, with the Poisson statistics being the fixed point of the system, which represents the MBL phase. We also analyze an isotropic Heisenberg spin-$1/2$ chain with disordered local exchange coupling and a zero magnetic field. In this case, the system never achieves the MBL phase because of the spin rotation symmetry. This case is more sensitive to finite-size effects than the previous one, and thus the flow pattern resembles a two-dimensional random walk close to its fixed point. We propose a system of linearized stochastic differential equations to estimate this fixed point. We study the continuous-state Markov process that governs the probability of finding the system close to this fixed point as the disorder strength increases. In addition, we discuss the conditions under which the stationary probability distribution is given by a bivariate normal distribution.
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All authors Gerson C. Duarte-Filho, Julian Siegl, John Schliemann, J. Carlos Egues

Statistical Mechanics

Exponents and front fluctuations in the quenched Kardar-Parisi-Zhang universality class of one- and two- dimensional interfaces

We have simulated an automaton version of the quenched Kardar-Parisi-Zhang (qKPZ) equation in one and two dimensions in order to study the scaling properties of the interface at the depinning transition. Specifically, the $\alpha$, $\beta$, $\theta$, and $\delta$ critical exponents characterizing the surface kinetic roughening and depinning behaviors have been directly computed from the simulations. In addition, by studying the height-difference correlation function in real space, we have also been able to directly compute the dynamic correlation length and its associated dynamic critical exponent $z$. The full sets of scaling exponents are largely compatible with those of the Directed Percolation Depinning universality class for one and two dimensional interfaces. Furthermore, we have computed numerically the probability density function (PDF) of the front fluctuations in the growth regime, finding its asymptotic form in one and two dimensions. While the PDF features strongly non-Gaussian skewness and kurtosis values, it also differs from the PDF of the KPZ equation with time-dependent noise for physical substrate dimensions, both in the central part and at the tails of the distribution.
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All authors Ángela Tajuelo-Valbuena, Jara Trujillo-Mulero, Juan J. Meléndez, Rodolfo Cuerno, Juan J. Ruiz-Lorenzo

Soft Condensed Matter

Extended defects in hard disk system and melting criteria

The hard sphere model is widely used in description of fluids and solid media as a zero approximation to real systems. Despite the uniqueness of the model, few analytical results are known for it, both for the 2D and 3D cases. In present research we have investigated melting of the hard disk system by considering accumulation of extended defects of a certain type in the crystaline phase, and jamming of the disk packing. It results in formulation of melting criteria with lower and upper bounds on volume ratio at melting transition: $25/21 \le V/V_0 \le 5/4$. It was found that, in full agreement with the Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young theory, the 2D crystal melts into anisotropic liquid. The second transition, which is the transition between anisotropic and isotropic liquid has volume ratio $5/4 \le V/V_0 \le 13/9$.
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Soft Condensed Matter · Cross-listed from physics.bio-ph

Reconstruction of the Bacterial Flagellar Motor's Energy Landscape, Viscous Load, and Torque Generation Across Diffusion Regimes

The bacterial flagellar motor (BFM) converts transmembrane ion flux into directed mechanical rotation, driving bacterial motility. Despite extensive study, the frictional forces and energetics governing its torque generation remain poorly understood. Here, we combine single-molecule rotation measurements with stochastic thermodynamics to quantitatively estimate its effective torque, viscous drag and activation energy barriers. We present three complementary methods based on solutions to the Smoluchowski equation for overdamped diffusion in a tilted periodic potential, which use as input the steady-state angular velocity and rotational diffusion data from individual E. coli motors spanning different dynamical regimes. Crucially, these three methods require neither active external torque control, nor prior knowledge of the system's viscous drag or the motor's torque output. The first method assumes as input a model-dependent sinusoidal potential (single Fourier mode), albeit with unknown periodicity, yielding closed-form results in the low- and high-tilt limits, whereas the last two methods use a full Fourier-based reconstruction to output the now model-independent potential landscape. These approaches yield consistent estimates of the potential periodicity ($\approx$ 26-fold symmetry), energy barrier height ($\approx 2\!-\!4 k_{\rm B}T$), and internal friction coefficient ($\approx 0.1$ pN nm s rad$^{-2}$). Our results reveal that the BFM's torque-velocity relationship deviates significantly from the linear approximation near the critical tilt, where angular diffusion is maximized. More broadly, our framework provides a coherent strategy for reconstructing nanoscale energy landscapes from single-molecule data and is generalizable to other stepping molecular motors operating in cyclic conditions.
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All authors N. J. Lopez-Alamilla, A. L. Nord, F. Pedaci, J. Palmeri, N.-O. Walliser

Materials Science · Cross-listed from physics.optics

Integrated on-chip quantum light sources on a van der Waals platform

Scalable photonic quantum information technologies require a platform combining quantum light sources, waveguides, and detectors on a single chip. Here, we introduce a van der Waals platform comprising strain-engineered bilayer WSe$_2$ quantum emitters, integrated on multimode WS$_2$ waveguides with grating couplers, enabling efficient on-chip quantum light sources. The emitters exhibit bright, highly polarised emission that couples efficiently into WS$_2$ waveguides. Under discrete-state excitation, we observe high-purity, waveguide-coupled single-photon emission, measured using both single-port and cross-correlated, multi-port photon streams, yielding $g^{(2)}(0) = 0.003^{+0.030}_{-0.003}$ and $g^{(2)}(0) = 0.076\pm0.023$, respectively. For a single output, the out-coupled single-photon count rate at the first lens reaches approximately 357 kHz under continuous-wave discrete-state excitation, corresponding to an estimated minimum waveguide-coupled rate of 1.68 MHz. These results demonstrate an efficient, integrated single-photon source and establish a pathway toward scalable photonic quantum information processing centred around nanoengineered van der Waals materials.
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All authors Pietro Metuh, Paweł Wyborski, Athanasios Paralikis, Frederik Schröder, Nicolas Stenger, Niels Gregersen, Battulga Munkhbat

Mesoscale and Nanoscale Physics · Cross-listed from quant-ph

Wave-packet dynamics in pseudo-Hermitian lattices: Coexistence of Hermitian and non-Hermitian wavefronts

This paper investigates wave-packet dynamics in non-Hermitian lattice systems and reveals a surprising phenomenon: The simultaneous propagation of two distinct wavefronts, one traveling at the non-Hermitian velocity and the other at the Hermitian velocity. We show that this dual-front behavior arises naturally in systems governed by a pseudo-Hermitian Hamiltonian. Using the paradigmatic Hatano-Nelson model as our primary example, we demonstrate that this coexistence is essential for understanding a wide array of unconventional dynamical effects, including abrupt “non-Hermitian reflections”, sudden shifts of Gaussian wave-packets, and disorder-induced emergent packets seeded by the small initial tails. We present analytic predictions that closely match numerical simulations. These results may offer new insight into the topology of non-Hermitian systems and point toward measurable experimental consequences.
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Superconductivity

Superconducting Diode Effect due to Chiral Meissner Currents in a Hollow Superconducting Helix

The superconducting diode effect (SDE) is a key nonreciprocal phenomenon with broad relevance for superconducting electronics. Using time-dependent Ginzburg-Landau simulations, we predict and quantify a superconducting diode effect arising solely from geometric chirality imposed to a conventional superconductor. The helical geometry and magnetic-field-induced screening currents produce inequivalent critical currents for opposite polarities. The diode efficiency reaches a maximum when one current direction first nucleates vortices, revealing a chirality-controlled crossover between screening- and vortex-dominated nonreciprocity. These results establish mesoscopic geometric chirality as a robust mechanism for supercurrent rectification in an achiral superconductor. They suggest an experimentally accessible route towards 3D superconducting diodes for multi-level integrated quantum circuits.
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Materials Science

Automatic generation of input files with optimised k-point meshes for Quantum Espresso self-consistent field single point total energy calculations

Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and agentic workflows, where due to computational cost, any additional convergence studies are preferably to be avoided. So, there is a need for tools and models which are able to predict DFT parameters from basic input information, such as a structure. In this work, we develop a machine learning approach to predict the appropriate k-point sampling in DFT calculations and generate the input files for Quantum Espresso self-consistent field calculations. To achieve this, we first generated a training dataset comprising over 20,000 materials, each with an energy convergence threshold of 1 meV/atom. Several ML models were evaluated for their ability to predict k-points distance, and uncertainty estimation was incorporated to guarantee that, for at least 85-95% of compounds, the predicted k-distance lies within the convergence region. The best-performing models are made publicly available through an open-access web application.
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All authors Elena Patyukova, Junwen Yin, Susmita Basak, Samuel Pinilla Sanchez, Alin Elena, Gilberto Teobaldi

Superconductivity

Conventional $s$-wave Superconductivity in LaRh$_2$As$_2$; the Analog without the 4$f$ Electrons of CeRh$_2$As$_2$

Superconductor LaRh$_2$As$_2$ has the same crystal structures as CeRh$_2$As$_2$, which exhibits superconducting (SC) multiphase in the $c$-axis magnetic field. Although the SC transition temperatures $T_c$ are similar, around 0.3 K, LaRh$_2$As$_2$ shows conventional type-II superconductivity with a small upper critical field $H_{c2}\sim$ 10 mT. At present, the SC properties of LaRh$_2$As$_2$ have not been clarified yet. We performed $^{75}$As-nuclear quadrupole resonance (NQR) measurements on LaRh$_2$As$_2$ to investigate the SC properties and gap structure. $1/T_1$ shows a clear coherence peak just below $T_c$ and an exponential decrease at lower temperatures, suggesting full-gap $s$-wave superconductivity. The numerical calculations based on an $s$-wave SC model reveal an SC gap size of $\Delta(0)/k_{B}T_{c} \sim 1.48$, consistent with the weak-coupling $s$-wave superconductivity. These results suggest that the 4$f$ electrons in CeRh$_2$As$_2$ not only enhance the orbital limiting field but also contribute to the formation of unconventional superconductivity with SC multiphase.
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All authors Shiki Ogata, Shunsaku Kitagawa, Kenji Ishida, Manuel Brando, Elena Hassinger, Christoph Geibel, Seunghyun Khim

Statistical Mechanics · Cross-listed from quant-ph

Decoherence in the Pure Dephasing Spin-Boson Model with Hermitian or Non-Hermitian Bath

In this paper, we investigate the decoherence of qubit due to its coupling to a Hermitian or a non-Hermitian bath within the pure dephasing spin-boson model. First, using this model, we analytically establish the previously anticipated similarity between the non-equilibrium and the equilibrium correlation functions $P_x(t)$ and $C_x(t)$. Then, in the short/long time asymptotic behaviors of $P_x(t)$, we find singular dependence on $A$ (coupling strength) and $s$ (bath exponent) at their integer values. Finally, we find that the non-Hermitian bath tends to suppress the decoherence of qubit for all values of $A$ and $s$, in contrast to the conclusion of Dey et al. . Our results show the potential of non-Hermitian environment engineering in suppressing the decoherence of qubit.
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Materials Science

Defect Tolerance and Local Structural Response to 3d Transition-Metal Substitution in CsPbI3

We present a systematic first-principles study of substitutional 3d transition-metal (TM) defects in CsPbI3 using the spin-polarized GGA+U framework. TM incorporation is generally energetically favorable and induces lattice distortions that are strongly localized around the defect site, preserving the overall structural integrity of the host. Analysis of defect formation energies and electronic structure shows that, with the exception of Sc and Ti, CsPbI3 exhibits a strong resistance to deep trap formation. Most TM substitutions instead introduce resonant states that hybridize with the band edges, consistent with the defect-tolerant nature of the material. While these states can modify the band gap, they do not generate isolated mid-gap traps. The observed distortions arise from strain-driven Van Vleck modes governed by ionic-radius mismatch, electronegativity differences, and TM-I orbital overlap, with amplitudes that decay rapidly away from the defect. Spin-polarized calculations reveal significant TM-induced spin polarization on the ligands and, in some cases, on neighboring Pb atoms, reflecting variations in covalency and hybridization across the 3d series. Together, these results establish a unified picture in which local structural response, electronic hybridization, and spin polarization jointly control the stability and electronic impact of TM defects in CsPbI3 , identifying dopants that are electronically benign or detrimental.
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Quantum Gases

Two-Body Kapitza-Dirac Scattering of One-Dimensional Ultracold Atoms

Kapitza-Dirac scattering, the diffraction of matter waves from a standing light field, is widely utilized in ultracold gases, but its behavior in the strongly interacting regime is an open question. Here we develop a numerically-exact two-body description of Kapitza-Dirac scattering for two contact-interacting atoms in a one-dimensional harmonic trap subjected to a pulsed optical lattice, enabling us to obtain the numerically exact dynamics. We map how interaction strength, lattice depth, lattice wavenumber, and pulse duration reshape the diffraction pattern, leading to an interaction-dependent population redistribution in real and momentum-space. By comparing the exact dynamics to an impulsive sudden-approximation description, we delineate the parameter regimes where it remains accurate and those, notably at strong attraction and small lattice wavenumber, where it fails. Our results provide a controlled few-body benchmark for interacting Kapitza-Dirac scattering and quantitative guidance for Kapitza-Dirac-based probes of ultracold atomic systems.
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Strongly Correlated Electrons

Quantum Entanglement of Anyonic Charges and Emergent Spacetime Geometry

Intrinsically topologically ordered phases can host anyons. Here, we take the view that entanglement between anyons can give rise to an emergent geometry resembling Anti-de Sitter (AdS) space. We analyze the entanglement structure of fractionalized anyons using mutual information and interpret the results within this emergent geometric framework. As a concrete example, we consider pairs of $e/2$-charged semions that arise from instanton configurations in a disordered zigzag graphene nanoribbon. These fractional charges, located on opposite zigzag edges, show long-range quantum entanglement despite being spatially separated. We analyze the scale dependence of their entanglement and embed the ribbon into an AdS-like bulk geometry. In this setup, the entanglement structure defines minimal surfaces in the bulk, providing a geometric view of the edge correlations. This gives a holographic picture of fractionalized degrees of freedom in quasi-one-dimensional systems and shows how quantum entanglement can generate emergent geometry even without conformal symmetry.
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Mesoscale and Nanoscale Physics

Laser-Induced Current Transients in Ultrafast All-Optical Switching of Metallic Spin Valves

All-optical switching in a ferromagnetic spin valve is studied here using atomistic spin drift-diffusion dynamics, which includes contributions from spin pumping and superdiffusive transport. We find the switching is governed principally by spin-polarized currents due to non-equilibrium hot electrons excited by the laser pulse and re-equilibration currents. In particular, an initial superdiffusive forward flow of electrons, polarized by the free layer, is generated. This drives parallel to antiparallel switching of the free layer through accumulation of minority spins at the reference layer. A diffusive backward flow of electrons, repolarized by the reference layer, follows the initial superdiffusive flow as the charge distribution re-equilibrates. Due to the pulse width-dependent asymmetric amplitudes of the forward and backward transients, the latter can drive antiparallel to parallel switching, and create multi-domain structures at higher laser fluences and longer pulses. The results obtained here are in agreement with experimental observations, providing a framework for self-consistent modelling of all-optical switching in metallic heterostructures.
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All authors Serban Lepadatu, Mohammed Gija, Alexey Dobrynin, Kevin McNeill, Mark Gubbins, Tim Mercer, Steven M. McCann, Philip Bissell

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

Ab initio insights into plasmonic and strong-field contributions to H$_2$ dissociation on silver nanoshells

Modeling plasmonic catalysis by applying femtosecond laser pulses of high intensity ($10^{13}-10^{15}$ W cm$^{-2}$), although justified by the time-dependent density functional theory (TDDFT) time-scale limitations, can lead to a dissociation mechanism that is completely unrelated to the plasmon excitation created under low-intensity continuous light in experiments (on the order of 1 W cm$^{-2}$). In this study, we examine the dissociation of H$_2$ on a large octahedral Ag nanoshell under varying field intensity, frequency, and duration, and we explore the possibility of identifying optimal modeling conditions accessible with current TDDFT simulations. We show that using this large nanoshell that consists in the outer layer of the Ag$_{231}$ cluster, it is still possible to disentangle the role of the plasmon from strong-field effects at applied field intensities as high as $(2-8) \times 10^{13}$ W cm$^{-2}$. In particular, although strong-field effects are always present at these intensities, we find that the excited plasmon dominates the dissociation process at the lowest applied intensity of $2 \times 10^{13}$ W cm$^{-2}$. Furthermore, at the highest intensity, at which strong-field effects become dominant, the plasmon contributes to accelerating the dissociation of the molecule. Overall, our simulations pave the way to bridge the intensity gap between TDDFT modeling and experiments in plasmonic catalysis.
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Quantum Gases · Cross-listed from quant-ph

Quantum Mpemba effect in Local Gauge Symmetry Restoration

Understanding relaxation in isolated quantum many-body systems remains a central challenge. Recently, the quantum Mpemba effect (QME), a counterintuitive relaxation phenomenon, has attracted considerable attention and has been extensively studied in systems with global symmetries. Here, we study the QME in gauge theories with massive local gauge symmetries. In the lattice Schwinger model, we demonstrate that the gauge structure of the reduced density matrix of a subsystem is entirely determined by the initial state and remain unchanged during the time evolution. We then investigate whether gauge symmetry can be dynamically restored following a symmetric quench. Analytical and numerical results show that when the Maxwell term is zero, gauge symmetry restoration fails due to the emergence of a peculiar conservation law. However, for any finite Maxwell term, subsystem gauge symmetry is restored in the thermodynamic limit. Based on these results, we systematically construct a families of initial states exhibiting the QME. We further explore the QME in the quantum link model-a truncated lattice Schwinger model, which has been realized in experiments. Moreover, we propose an experimentally accessible order parameter that correctly captures the QME. Our work demonstrates the generality of the quantum Mpemba effect even in the local gauge symmetries, and are directly relevant to ongoing quantum simulation experiments of gauge theories.
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Statistical Mechanics

Thermodynamics of the $q$-deformed Kittel–Shore model

The Kittel–Shore Hamiltonian characterizes $N$ spins with identical long-range interactions, and the $\mathfrak{su}(2)$ coalgebra has been proven to be a symmetry of this model, which can be exactly solved. By using quantum groups and, in particular, $\mathfrak{su}_{q}(2)$, this Hamiltonian was deformed. In this work, we study the thermodynamic properties of this deformed model for spin-$1/2$ particles. In particular, we discuss how this deformation affects the specific heat, magnetic susceptibility, magnetisation, and phase transitions as a function of the parameter $q$ of the deformation and compare them with those of the undeformed model. Deformation was found to shift the thermodynamic behaviours to higher temperatures and alter the phase transitions. Additionally, we extend the framework to complex deformations on the unit circle, $q = e^{i\theta}$, for $q$ not being a root of unity. For an $N=4$ tetrahedral cluster, this phase establishes a thermodynamic equivalence between a second-neighbor spin-Hamiltonian and the $q$-deformed quantum model. At least, we have found experimental compounds well reproduced by the Kittel–Shore model for $N=4$. Validating our effective algebraic model against exact diagonalisation data for the $\text{Cu}_2\text{Te}_2\text{O}_5X_2$ ($X=\text{Cl}, \text{Br}$) compound family demonstrates that $\theta$ accurately reproduces the structural anisotropy.
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Soft Condensed Matter

Adhesive tape loops

We present an experimental and theoretical study of the mechanics of an adhesive tape loop, formed by bending a straight rectangular strip with adhesive properties, and prescribing an overlap between the two ends. For a given combination of the adhesive strength and the extent of the overlap, the loop may unravel, it may stay in equilibrium, or open up quasi-statically to settle into an equilibrium with a smaller overlap. We define the state space of an adhesive tape loop with two parameters: a non-dimensional adhesion strength, and the extent of overlap normalized by the total length of the loop. We conduct experiments with adhesive tape loops fabricated out of sheets of polydimethylsiloxane (PDMS) and record their states. We rationalize the experimental observations using a simple scaling argument, followed by a detailed theoretical model based on Kirchhoff rod theory. The predictions made by the theoretical model, namely the shape of the loops and the states corresponding to equilibrium, show good agreement with the experimental data. Our model may potentially be used to deduce the strength of self-adhesion in sticky soft materials by simply measuring the smallest overlap needed to maintain a tape loop in equilibrium.
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Materials Science

CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy

Infrared reflection absorption spectroscopy (IRAS) offers a powerful route to bridging the materials and pressure gaps between surface science and powder catalysis. Using a newly developed IRAS setup optimised for dielectric single crystals, we investigate CO adsorption on the model single-atom catalyst Rh/Fe3O4(001). IRAS resolves three species: monocarbonyls at isolated, twofold-coordinated Rh adatoms, monocarbonyls at fivefold-coordinated Rh atoms embedded in the surface, and gem-dicarbonyls at isolated, twofold-coordinated Rh adatoms. Under ultra-high vacuum (UHV) conditions, RhCO monocarbonyl species at adatom sites dominate. Rh(CO)2 gem-dicarbonyl formation is kinetically hindered and occurs predominantly through CO-induced dissociation of Rh dimers rather than sequential adsorption of two CO molecules at an isolated, twofold Rh adatom. The sequential-adsorption pathway to Rh(CO)2 becomes accessible at millibar CO pressures as evidenced by near-ambient-pressure scanning tunnelling microscopy (NAP-STM). These findings link the UHV behaviour to that expected under realistic reaction conditions. Assignments of the vibrational frequencies to individual species rely on isotopic labelling, thermal treatments, and a review of previous SPM, XPS, and TPD data, supported by density functional theory (DFT)-based calculations. While theory provides qualitative insight, such as the instability of dicarbonyls on fivefold-coordinated Rh atoms, it does not yet reproduce experimental frequencies quantitatively and is sensitive to the computational parameters, highlighting the need for robust experimental benchmarks. The spectroscopic fingerprints established here provide a reliable foundation for identifying Rh coordination environments in oxide-supported single-atom catalysts.
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All authors Nail El Hocine Barama, Chunlei Wang, Panukorn Sombut, David Rath, Adam Lagin, Martin Ormos, Lena Puntscher, Faith J. Lewis, Zdenek Jakub, Florian Kraushofer, Moritz Eder, Matthias Meier, Michael Schmid, Ulrike Diebold, Cesare Franchini, Peter Matvija Jirí Pavelec, Gareth S. Parkinson

Materials Science

Magnetoconductance evolution across the topological-trivial phase transition in ${In_{x}}({Bi_{0.3}}{Sb_{0.7}})_{2-x}{Te_3}$ thin films

We investigate the evolution of electronic transport across the topological-trivial phase transition in ${\rm In}_{x}({\rm Bi}_{0.3}{\rm Sb}_{0.7})_{2-x}{\rm Te}_3$ thin films by systematically tuning the indium concentration $x$. Increasing $x$ reduces the effective spin-orbit coupling, driving a topological quantum phase transition near $x \approx 7\%$, and at higher disorder a crossover from diffusive to strongly localized transport around $x \approx 15\%$. In the diffusive regime, the magnetoconductance is well described by the Hikami-Larkin-Nagaoka formalism, with the evolution of the WAL prefactor $\alpha$ correlating with the band-inversion transition. Beyond the diffusive limit, transport crosses into variable-range hopping, accompanied by a striking reversal of magnetoconductance from negative to positive. The observed positive low-field magnetoconductance, its pronounced anisotropy, and its temperature evolution point to an orbital origin of the response. These features are naturally captured by incorporating the incoherent hopping mechanism of Raikh et al. together with wavefunction shrinkage, rather than by conventional quantum-correction frameworks. Our results provide a unified picture of how topology, spin-orbit coupling, and disorder collectively determine the full field-temperature magnetotransport landscape in this material class, establishing a clear experimental link between the topological phase transition and the onset of incoherent hopping-dominated conduction.
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All authors Sambhu G Nath, Subhadip Manna, Kanav Sharma, Amar Verma, Ritam Banerjee, R K Gopal, Chiranjib Mitra

Materials Science

Topological charge and bulk-surface correspondence for quad-helicoid surface states in topological semimetals with two glide-time-reversal symmetries

Quad-helicoid surface states (QHSSs) are unique surface states with two pairs of helicoid surface states in topological semimetals such as Dirac semimetals. So far, topologically protected QHSSs are shown to appear in spinless systems with two $\mathcal{GT}$ symmetries and $\mathcal{T}$ symmetry ($\mathcal{G}$: glide, $\mathcal{T}$: time-reversal). In this paper, we show that topologically protected QHSSs also appear in spinful/spinless systems with only two $\mathcal{GT}$ symmetries by defining new topological charges and establishing the bulk-surface correspondence. We first define a local $Z_2\times Z_2$ monopole charge for gapless nodes at $\mathcal{GT}$-invariant high-symmetry points and a global $Z_2$ charge reflecting the global topological feature of $\mathcal{GT}$-symmetric topological semimetals. Next, we show that the latter $Z_2$ classification corresponds to the presence or absence of QHSSs on the surface with two $\mathcal{GT}$ symmetries. In addition, we provide simplified formulas of the $Z_2$ charge under additional symmetries, and clarify some symmetry conditions where QHSSs are filling-enforced.
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Materials Science

Green and Sustainable Hydrogen-Anchored Solvent Enabling Stable Aqueous Zn Batteries

Aqueous zinc (Zn) batteries provide many benefits, including high theoretical capacity, a low redox potential, and the abundance of Zn in Earth's crust. However, the benefits are often compromised by severe side reactions and dendrite growth, limiting their practical application. To mitigate these drawbacks, many studies have focused on high-concentration electrolytes to desolvate the Zn2+ solvation shell from water and to reduce the amount of free water. In this study, a methodology is proposed to achieve the benefits of highly concentrated electrolytes while using low salt concentrations. 5-methyl-2-pyrrolidone (5MP) was introduced as a safe and polar cosolvent capable of anchoring free water molecules through hydrogen bonding, enabled by its carbonyl and secondary amine groups. Additionally, by adding a co-salt containing a chaotropic ion, it is possible to disrupt the water network, enabling the development of high-performance aqueous Zn batteries. The synergy between anchoring water molecules and disrupting the overall water network proved to be an effective strategy for enhancing the overall Zn battery performance in a symmetric Zn cell, with lifetimes exceeding 2000 hours and 1400 hours at 1 C and 5 C, respectively. Analysis of the recovered Zn anode confirmed that the combination of 5MP and chaotropic ions enabled Zn deposition along the energetically favorable (002) plane, with no signs of surface dehydration observed by in situ Raman spectroscopy. Furthermore, long-term stability tests using a carbonyl-rich COF- and NaVO-based cathodes at various current densities further demonstrated the benefits of this approach. This work showcases the universality of a diluted electrolyte in combination with 5MP and chaotropic ions, bridging the gap between laboratory research and real-world applications.
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All authors I. Al Kathemi, J. Caroni, T. Dehne, M. Souto, M. Antonietti, R. Bouchal

Strongly Correlated Electrons

Single-ion anisotropy-stabilized short-period helimagnetism in frustrated chiral Co$_5$TeO$_8$

Chiral spin textures in magnetic insulators promise magneto-electric (ME) spintronics with orders-of-magnitude lower power consumption than metallic systems. However, realizing the short magnetic periods required for high-density device integration remains difficult, as conventional Dzyaloshinskii-Moriya interaction (DMI)-based mechanisms typically constrain spiral periods to tens of nanometers. While theory predicts that strong single-ion anisotropy (SIA) on frustrated lattices can stabilize complex non-coplanar textures, the potential for using this mechanism to engineer such compact textures remains largely unexplored. Here we report that a cubic chiral insulator Co$_5$TeO$_8$ provides an experimental example of this paradigm. Comprehensive neutron scattering and magnetometry reveal helimagnetic spirals with continuously tunable pitch of 5.7-10 nm embedded in a complex phase diagram spanning eight distinct phases. Capacitance anomalies throughout the phase diagram indicate magneto-electric coupling, pointing to the possibility of future $E$-field control of these textures. The temperature- and field-dependence of the helical wavevector strongly support a scenario in which site-dependent SIA provides the leading contribution to the selection of the helical period from a frustration-induced degenerate manifold. Consistent with this interpretation, $ab\,initio$ calculations place SIA approximately an order of magnitude above DMI, distinct from conventional helimagnets. Co$_5$TeO$_8$ thus offers an experimental realization of sub-10 nm helimagnetism and motivates a design principle for anisotropy-engineered correlated insulators.
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All authors Priya R. Baral, Ravi Yadav, Victor Ukleev, Thomas LaGrange, Ivica Živković, Wen Hua Bi, Marek Bartkowiak, Robert Cubitt, Nina-Juliane Steinke, Vladimir Pomjakushin, Yurii Skourski, Henrik M. Rønnow, Oleg V. Yazyev, Arnaud Magrez, Jonathan S. White

Soft Condensed Matter

Buckling of knitted fabric wrapped around a rigid cylinder

Knitted fabrics exhibit high flexibility due to their periodic loop structures formed by bent yarns. Under compressive loading, they develop three-dimensional (3D) wrinkling patterns that reflect nonlinear interactions between yarn elasticity and local loop deformations, as observed when the sleeves of a sweater are rolled up. Despite their widespread use in garments and medical textiles, the relationship between loop-level geometry and macroscopic buckling remains less understood. Here, we investigate the 3D deformation of knitted fabrics wrapped around a rigid cylinder under uniaxial compression. Circumferential and axial stitch numbers are systematically varied to determine how loop geometry affects the evolution of wrinkle patterns. Samples with a small number of circumferential stitches exhibit sequential wrinkle formation from the compressed end, leading to an accordion-like wrinkle pattern, whereas those with a larger number of stitches form helical wrinkles simultaneously across the surface. Wrinkle morphology changes progressively with stitch geometry, accompanied by systematic variations in compressive force, loop deformation, and helical wrinkle angle. The development of helical wrinkles originates from subtle structural asymmetries introduced during manufacturing processes, including the tension applied during knitting and the direction of sample assembly. These results demonstrate that small variations in local loop deformation can lead to substantial differences in wrinkle morphology, highlighting the sensitivity of macroscopic buckling to microscopic structural features. The study establishes a direct link between loop-level mechanics and global deformation behavior, providing a basis for the predictive design of knitted structures with tailored mechanical responses and complex 3D patterns.
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Materials Science

Surface-mediated reduction of ion-irradiation-induced damage in tungsten revealed by advanced ion channeling analysis

Tungsten is a leading candidate material for plasma-facing components in future fusion reactors. In this work, we integrate advanced ion channeling analysis with large-scale molecular dynamics simulations to uncover a pronounced surface-mediated reduction of radiation damage in single-crystal tungsten at elevated temperatures. We demonstrate how our unique analysis method can clearly resolve a dislocation-free zone near the surface and a transition region with suppressed defect density before reaching the bulk value. A possible explanation for the strong surface effect at elevated temperatures can be obtained by considering the coherent drift motion of dislocation loops toward the surface.
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All authors Xin Jin, Fredric Granberg, Kai Nordlund, Sabina Markelj, Esther Punzón-Quijorna, Flyura Djurabekova

Statistical Mechanics · Cross-listed from quant-ph

Dynamics and steady states of tight-binding chains in presence of isolated defects

Reduced transport and localization in isolated quantum systems are typically attributed to spatially-extended disorder, but may also emerge from the influence of a few controllable defects. We show here how a single defect profoundly reshapes wave-function spreading on a finite and periodic tight-binding lattice. Adapting the defect technique from classical random-walk studies, we obtain exact time-resolved site-occupation probabilities and several observables of interest. Even a single defect induces remarkable nonlinear effects, including non-monotonic suppression of transport, enhanced localization at distant sites, and strong sensitivity to the initial particle position at long times. These results demonstrate that minimal perturbations can generate nontrivial long-time transport signatures, giving rise to a microscopic defect-driven mechanism of quantum localization. Although the main results presented pertain to a single isolated defect, we show that the developed formalism may naturally extend to multiple as well as to a wider class of defects.
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Strongly Correlated Electrons

Study of Correlated Disorders and interaction in the Hofstadter Butterfly

We investigate the impact of several quasiperiodic disorders and their continuous interpolation with the Aubry-Andre (AA) potential on the Hofstadter butterfly using mean field approximation at zero temperature for a two-dimensional square lattice. Weak disorder mildly smears the fractal spectrum, while strong quasiperiodic potentials destroy the butterfly and generate multiple energy gaps. The AA potential produces the strongest spectral restructuring, creating prominent gaps near half-filling. Interpolating AA with other quasiperiodic potentials reveals competing gap-opening mechanisms, ranging from AA-dominated gaps at small interpolation parameters to a robust half-filling gap generated by the competing disorders at large parameters. Entanglement entropy follows the area law at low and high magnetic fields but shows pronounced deviations at intermediate fields, with opposite trends for strong AA versus other quasiperiodic potentials. Localization analysis using IPR and NPR confirms enhanced localization with increasing disorder; the AA potential yields the largest IPR, with notable field dependence. Interpolation produces smooth crossovers between distinct localization regimes.
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