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Physics Condensed Matter

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Thursday 9 July

Superconductivity

Layer-resolved Electronic Structure and Correlation of Low-$n$ Square-planar Nickelates: A DFT+DMFT Prediction of Superconducting Candidates

Multi-layer square-planar nickelates provide a rare platform in which the nominal Ni valence, dimensionality, and layer-resolved electronic structure can be tuned within the same structural family. Recent experiments have found superconductivity in $n=4$–8 $R_{n+1}Ni_nO_{2n+2}$ compounds, with the highest $T_c$ near $n=6$, whereas the more heavily hole-doped $n=3$ member remains nonsuperconducting. Here we propose spacer-layer Cl doping as a route to convert low-$n$ nickelates into superconducting candidates. Compared with changing the layer number $n$, Cl substitution on the spacer-layer oxygen sites offers a chemically natural way to continuously tune the Ni valence while leaving the NiO$_2$ planes largely intact; the lower-$n$ compounds may also be more accessible for synthesis. Using density functional theory combined with dynamical mean-field theory, we show that electron-compensated $n=2$ and $n=3$ La-based nickelates, targeted to the nominal Ni valence of superconducting $n=6$, develop Ni-$d$ correlations comparable to those of superconducting higher-$n$ compounds while preserving the characteristic low-energy Ni-$d$ electronic structure. These results suggest spacer-layer Cl doping as a promising strategy for designing low-$n$ square-planar nickelate superconductors.
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Mesoscale and Nanoscale Physics

Charge carrier flow through trimmed graphene nanoribbon junctions

As Moore's law approaches its fundamental limits, the development of nanoelectronic devices using low-dimension materials has become a promising avenue for further miniaturization and performance improvements. Among the various novel materials, graphene nanoribbons (GNRs) have emerged as particularly attractive candidates due to their unique electronic properties, opening up a whole new nanoelectronics paradigm consisting of circuits made entirely of graphene. However, due to the technical constraints that naturally arise when working on a two-dimensional plane, the design of efficient nanoelectronic components with a minimal spatial footprint remains a significant challenge. In particular, connecting various components can be a real architectural challenge, comparable to that of the first printed circuit boards. This paper investigates strategies for designing optimal-sized nanoribbon junctions which allow connecting GNRs at an angle, by trimming the junction edge while maintaining favorable electronic properties. Specifically, we show that the probability density current at the tip of junctions is negligible, implying that a selection of atoms can safely be removed without significantly altering the conductance. More generally, we demonstrate that larger trimmings have impacts on the conductance channels, resulting in a conductance that is mainly dictated by the ratio of armchair and zigzag edges. Finally, we propose a simple model relating this ratio to the conductance.
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Other Condensed Matter · Cross-listed from quant-ph

Non-Hermitian topology driven by an identity term: An exactly solvable paradigm

An identity term in the Hamiltonian is conventionally regarded as spectrally inert-it shifts energies but does not alter eigenstate topology. We show that under non-Hermitian skin pumping, this paradigm fails: a momentum-dependent identity term actively deforms the generalized Brillouin zone, thereby challenging established topological criteria that rely on fixed complex contours. Here, by introducing spin-orbit coupling into a Hatano-Nelson chain, we present an exact analytical solution for the entire non-Hermitian eigensystem under open boundary conditions. Our solution reveals how inter-cell spin-orbit coupling, synergizing with this non-trivial identity term, induces topological edge states and robust zero modes in the complete absence of chiral symmetry. This work establishes an exactly solvable paradigm for non-Hermitian topology beyond symmetry protection, and provides a rigorous benchmark for testing topological invariants in systems with momentum-dependent identity terms.
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All authors Lingfang Li, Yating Wei, Yang Ruan, Gangzhou Wu, Jun Wang, Shihua Chen, Tong Lin, Ching Hua Lee, Zhenhua Ni

Superconductivity

Influence of electronic correlations on disorder-induced loop currents in high-Tc superconductors

Time-reversal symmetry breaking in superconducting systems can manifest itself in the form of currents which are induced by inhomogeneities in the charge and order parameter distribution. With regard to cuprates such states have been theoretically studied in the overdoped region of the phase diagram where the inhomogeneities are related to out-of plane dopants. In this paper we will extend previous work by including local correlations within the unrestricted Gutzwiller approximation in order to study its impact on the induced loop currents. In addition, we investigate the effect of next-nearest neighbor hopping which extends the TRSB phase towards half-filling. We find that in general correlations lead to a suppression of loop currents, however, the Gutzwiller approach can sustain such states to larger values of the local on-site repulsion as compared to the Hartree-Fock approximation. Our investigations allow for an estimation of the local magnetic moment emerging from impurity-induced loop currents for cuprate superconductors.
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Materials Science

Quantum weight and low-loss EELS signatures of Wannier quantum geometry in black phosphorus

Quantum geometry is now experimentally accessible in crystalline solids, with black phosphorus providing a key platform through polarization-resolved angle-resolved photoemission spectroscopy. We develop a first-principles framework that connects the momentum-resolved quantum metric of black phosphorus to a complementary bulk observable: the direction-resolved quantum weight measurable through low-loss electron energy-loss spectroscopy (EELS). A 32-band DFT–Wannier Hamiltonian is used to compute both single-band and occupied-manifold geometric quantities from analytic momentum derivatives. We show that the raw single-band quantum metric of the top valence band is not globally meaningful in the conventional cell because folding degeneracies and intra-valence near degeneracies produce true isolated-band singularities; masked maps and occupied-manifold projectors are therefore essential. Because semilocal PBE produces near-gap semimetallic pockets and spurious subgap interpolation features, we introduce an experimentally motivated restricted quantum weight $K_{ii}(\omega_c)$, which obeys the corresponding restricted Souza–Wilkens–Martin sum rule and is the appropriate quantity for low-loss EELS once the zero-loss region is excluded. The restricted in-plane quantum weight is nearly isotropic, $K_{zz}/K_{xx}=0.972\pm0.005$ (armchair/zigzag), despite the strong band-mass anisotropy and armchair-only absorption onset of black phosphorus. Orbital-resolved Hubbard–Hartree corrections leave the absolute quantum weights rigid at the sub-percent level while producing a small but resolved armchair-directed drift of $K_{zz}/K_{xx}$, approximately $+0.46\%$ per eV of $U$. These results identify low-loss EELS spectral moments as a practical probe of integrated quantum geometry in an anisotropic layered material.
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Statistical Mechanics · Cross-listed from quant-ph

Quantum and Classical Potts Criticality in Driven-Dissipative Bosonic Lattices

The emergence of equilibrium universality from intrinsically nonequilibrium dynamics is a fundamental open problem. Bose-Hubbard lattices realized in photonic and circuit-QED platforms provide a versatile setting to engineer nonlinear interactions, dissipation, and multiphoton processes. Here we investigate a Bose-Hubbard lattice subject to three-photon parametric driving, whose nonequilibrium steady state spontaneously breaks a $\mathbb Z_3$ symmetry and realizes the criticality of the three-state Potts model, a three-state generalization of the Ising model. Using a variational phase-space approach with systematically controllable accuracy based on a Variational Multi-Gaussian ansatz, we perform finite-size scaling analyses in one and two spatial dimensions. We find that, in two-dimensional lattices with single-photon losses, the nonequilibrium steady-state transition belongs to the universality class of the 2D classical three-state Potts model. In contrast, in one-dimensional lattices with three-photon losses, the transition is governed by the one-dimensional quantum three-state Potts universality class. These results establish driven-dissipative bosonic lattices as a platform for emergent Potts criticality and identify multiphoton dissipation as a mechanism that promotes nonequilibrium critical behavior from classical to quantum universality classes.
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Soft Condensed Matter · Cross-listed from physics.flu-dyn

On the rectification of oscillatory flows by flexible leaflets in a confined geometry

Inspired by biological systems, extensive research has explored how fluid-structure interactions in compliant channels and confined geometries control fluid transport. While local nonlinearities can be induced by individual components, arranging these elements into larger architectures gives rise to increasingly complex, collective responses. Predicting these collective behaviors, however, remains largely restricted to steady-state characterization, as the dynamic coupling between time-varying flows and multiple interacting structures is difficult to model. In this paper, we investigate numerically the collective interaction of multiple asymmetric leaflets within a channel at low-Reynolds number. By utilizing symmetrically oscillating plates rather than a pressure-driven flow to isolate the system from background asymmetries, we characterize how these interacting structures generate a net fluid transport. We develop an analytical framework to evaluate transport in the steady limit, which we subsequently extend to account for time-dependent channel oscillations, providing a complete dynamic description of the coupled fluid-structure system. Our results demonstrate that high leaflet densities maximize collective interactions and net transport. Furthermore, we define an elastoviscous number comparing viscous hydrodynamic forces to the restorative elastic forces of the leaflets, and uncover an optimal value that maximizes the net flow. This framework establishes a foundation for analyzing how collective slender structures interact dynamically within viscous environments, laying the groundwork for future studies on flow control in biological fluid transport and microfluidic design.
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Superconductivity

Theoretical exploration of Be Ag(II) F phases and their magnetic properties using learning algorithms

The search for novel silver(II) fluorides is driven by their potential as electronic and magnetic analogues to high temperature cuprate(II) superconductor precursors. Here, we explore the previously uncharted Be Ag(II) F chemical space using global structure prediction algorithms combined with first principles calculations. Focusing on the AgBeF4 stoichiometry, we identify the five lowest enthalpy polymorphs crystallizing in the C2, P minus 1, and P 21/c space groups. All polymorphs show an antiferromagnetic ground state, with AgBeF4_4 and AgBeF4_5 exhibiting unprecedented strong superexchange interactions of J equal circa to minus 460meV and J equal circa to minus 359meV respectively. Those high J values are due to the presence of either [Ag2F7] for AgBeF4_4, or related infinite [AgF2/2+2/1]2 minus chains for AgBeF4_5. Although the phases are found to be metastable with respect to binary difluorides, the thermodynamic analysis suggests that they could be targeted via synthetic routes employing fluorine radicals, with reaction enthalpies reaching minus 370 kJ/mol.
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Materials Science

Polycrystalline ferroelectric croconic acid for multisource environmental energy harvesting

The development of organic ferroelectric materials through scalable and simplified fabrication routes remains a major challenge for next-generation energy-harvesting technologies. Here, polycrystalline croconic acid (CA) thin films are fabricated by vacuum sublimation onto Ar plasma-treated flexible substrates and stabilized by in situ encapsulation with an adamantane-based remote plasma polymer. This solvent-free strategy effectively suppresses surface degradation under ambient conditions, providing long-term stability. Piezoresponse force microscopy confirms robust ferroelectricity with an oblique polarization orientation, well-defined domains, and low nanoscale coercive fields. The films were integrated into multilayer piezoelectric and pyroelectric devices. The piezoelectric performance strongly depends on film thickness, while embedding the CA layer between dielectric polymeric films significantly improves the macroscopic response, reaching power densities of up to 37 microW m-2 for ca. 2 micrometer CA films. Despite the common assumption that high crystallinity is required to sustain ferro-, piezo-, and pyroelectricity, these polycrystalline CA films exhibit remarkable RT pyroelectricity, a property not previously demonstrated in CA-based devices. A pyroelectric coefficient of ca. 10 microC m-2 K-1 highlights a functional response comparable to that of well-established organic and inorganic pyroelectric materials, demonstrating the potential of CA thin films for thermal energy harvesting. Beyond their functional performance, the proposed low-T fabrication route combines deposition and encapsulation in a single in situ process, simplifying device fabrication. Its compatibility with scalable vacuum technologies, flexible substrates, and further process optimization makes this approach highly promising for developing low-cost, lead-free, multisource energy-harvesting systems.
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All authors Gloria P. Moreno-Martínez, Hari K. Mishra, Xabier García-Casas, María Alcaire, Vanda Godinho, Juan R. Sanchez-Valencia, Ana Borras, Angel Barranco

Materials Science

Bright and Dark Excitons in CrSBr: Local Ligand-Field Character and Band-Coherent Optical Selection Rules

Magnetic van der Waals semiconductors such as CrSBr host an intricate exciton landscape whose physical interpretation has converged only recently. A many-body Feynman diagrammatic approach based on quasiparticle self-consistent GW with electron-hole ladder vertex corrections to the screened Coulomb interaction has established the electronic band gap, excitonic orbital character, real-space extent, binding energies, and bosonic-coupling signatures of the bright XA exciton near 1.34 eV and the higher XB manifold near 1.8 eV. These results agree well with ARPES and magneto-optical experiments and supersede the early Rydberg-like assignment of the excitons. What has remained unresolved is why these intense bright excitons coexist, within a few tens of meV, with companion states that are several orders of magnitude darker despite drawing from essentially the same single-particle transition manifold. Here we show that brightness is a band-coherent property of the excitonic eigenfunctions: bright and dark partners are sublattice-symmetric and sublattice-antisymmetric superpositions of the same ligand-field-like Bloch transitions across the two Cr atoms of the orthorhombic primitive cell. The commonly used Frenkel and Wannier-Mott labels describe what an exciton is made of, but brightness requires a symmetry-adapted interference rule between transition dipoles. Disentangling this bare excitonic structure is a prerequisite for interpreting the optical response of CrSBr once magnon, phonon, and photon couplings are included.
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All authors Swagata Acharya, Jessica McDivitt, Dimitar Pashov, Mark van Schilfgaarde, Justin C. Johnson, Jeffrey L. Blackburn

Superconductivity

Signature in sound-mode of the exciton bilayer two-dimensional superfluid transition

Obtaining definitive evidence of exciton superfluidity in electron-hole bilayers in zero magnetic field remains a major longstanding challenge since the condensate is electrically neutral, making its phase coherence difficult to detect directly. We show that the Anderson-Bogoliubov sound velocity provides a dynamical signature of exciton superfluidity. Across the BCS-BEC crossover, the velocity is known to discontinuously drop to zero at the Berezinskii-Kosterlitz-Thouless (BKT) transition. The magnitude of the drop has a strong density dependence. We compute this behavior, with the inclusion of finite-temperature screening, and determine the BKT transition using a renormalization-group approach. We further identify a temperature window which is experimentally accessible, where vortex-antivortex excitations strongly renormalize both the sound velocity and the transition temperature.
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All authors Giovanni Midei, Filippo Pascucci, Milorad V. Milosevìc, Jacques Tempere, David Neilson, Andrea Perali

Materials Science

Bond, orbital and spin order in d4/d6/d7 perovskite oxides: successes and limitations of foundation interatomic potentials

Foundation machine-learning interatomic potentials (MLIPs) are rapidly replacing density-functional theory (DFT) for modeling structure and nuclear dynamics, making their fidelity in strongly correlated systems an urgent question. We test three foundation potentials on the low-temperature order of three correlated, isostructural ABO3 perovskite oxides: LaMnO3 (d4), LaCoO3 (d6), and NdNiO3 (d7). We run molecular dynamics for 1 ns on 80- and 160-atom supercells from 50 to 300 K with no system-specific training. These oxides expose three distinct classes of low-temperature order that define a hierarchy of difficulty for the potentials. The scalar class, represented by NdNiO3, has a simple geometric fingerprint and is captured. The vector class, represented by LaMnO3, requires identifying which Cartesian axis carries the long bond at each site, and is captured in magnitude but not in symmetry. The on-site class, represented by the low-spin to high-spin crossover in LaCoO3, is a purely local multiplet population shift with no spatial order parameter and remains inaccessible to present-day MLIPs.
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All authors Swagata Acharya, Dimitar Pashov, Mark van Schilfgaarde, Alin M. Elena

Quantum Gases

Rotation Sensing via Josephson-frequency Splitting in a Toroidal Superfluid

We show that a toroidal superfluid interrupted by $n$ tunneling barriers realizes a compact Josephson gyroscope with an $n$-enhanced response to rotation. In the small-amplitude regime, we derive analytically the normal mode spectrum of the coupled population-phase oscillations. In the absence of rotation, pairs of modes are degenerate: a finite angular velocity $\Omega$ lifts this degeneracy through a Doppler shift, producing a frequency splitting that grows linearly with both $\Omega$ and $n$. Full numerical simulations confirm this prediction and reveal long-lived two-frequency beatings, in sharp contrast with the monochromatic Josephson oscillations of the nonrotating system. These beatings provide a direct rotation signal with estimation uncertainty scaling as $\Delta\Omega \sim n^{-3/2}$, while remaining robust against imperfections and dynamical excitations. These results identify multi-junction toroidal superfluids as scalable, micrometer-size rotation sensors compatible with current experimental platforms.
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Materials Science

Interplay between Electronic Structure, Chemical Bonding, and Lattice Symmetry in Bismuth Vanadate

Bismuth vanadate (BiVO$_4$) is a prototypical oxide photocatalyst that occurs in both tetragonal and monoclinic scheelite phases with markedly different photocatalytic and photoelectrochemical activities. Accurately identifying the monoclinic phase as the ground state and explaining the origin of its symmetry-breaking distortion are unusually challenging from a theoretical perspective, with various levels of theory and associated physical interpretations for this behaviour reported in the literature. Here, we resolve these discrepancies by systematically assessing the role of exact exchange with and without spin-orbit coupling, demonstrating that an accurate treatment of electronic localization is essential to stabilize the monoclinic scheelite structure. Using this framework, we compute the electronic band structure through dense sampling of the Brillouin zone and show that the band edges in monoclinic and tetragonal BiVO$_4$ lie far from conventional high-symmetry paths, leading to substantial differences in band gaps and carrier effective masses. Choosing the exchange-correlation functional that best reproduces the crystal structure leads to excellent predictions of the band gap once excitonic and thermal effects are taken into account. In addition, we show that the monoclinic distortion is driven by charge transfer between non-equivalent oxygen sites, which breaks the lattice symmetry and is suppressed by self-interaction errors when using semi-local DFT. These results establish a direct connection between the exchange-correlation functional, electronic localization, chemical bonding, and structural stability in BiVO$_4$, providing a foundation for robust ab initio descriptions of phase stability and optoelectronic properties in such complex oxides.
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All authors Philip Schwinghammer, Franziska S. Hegner, Frederico P. Delgado, Michel Panhans, Konrad Merkel, Frank Ortmann, Ian D. Sharp, David A. Egger

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

Approximate eigenfunctions for some aperiodic crystals

In this paper, we consider a broad class of continuum two-scale Hamiltonians \begin{align*} H_\varepsilon:=T(-i\nabla_x+\mathbf A(x,\varepsilon x))+V(x,\varepsilon x),\qquad x\in \mathbb{R}^d \end{align*} where $T$ represents either a Dirac operator or a Schrödinger operator, and $x\mapsto \mathbf A(x,X)$ and $x\mapsto V(x,X)$ are $\mathbb L$-periodic with respect to some lattice $\mathbb L\subset\mathbb{R}^d$. No periodicity assumption is imposed on the second variable $X$. Let \begin{align*} \mathbb{R}^d\times \mathbb{R}^d\ni (k,X) \mapsto h(k,X):=T(-i\nabla_x+k+\mathbf A(x,X))+V(x,X) \end{align*} be a family of operators acting on $L^2(\mathbb{R}^d/\mathbb{L})$ with periodic boundary conditions. We assume only local spectral information near one point $(k_0,X_0)$: an isolated $J$-dimensional Bloch bands at energy $e_0$, possibly with internal crossings, and a Hermitian matrix-valued homogeneous function of degree $m\in\{1,2\}$. From these data we derive an effective Hamiltonian $\mathfrak{h}$. Then every sufficiently localized eigenpair $(\vec v,\mu)$ of $\mathfrak{h}$ gives an approximate eigenfunction $\Theta_\varepsilon$ such that for $\varepsilon$ small enough, \[ \|\Theta_\varepsilon\|_{L^2(\mathbb{R}^d)}=|\Omega|^{-1/2}+O(\varepsilon^{1/2}),\qquad \|(H_\varepsilon-e_0-\varepsilon^{m/2}\mu)\Theta_\varepsilon\|_{L^2(\mathbb{R}^d)} =O(\varepsilon^{m/2+1/4}). \]
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Mesoscale and Nanoscale Physics

Magnetic control of Goos-Hänchen shifts and group delay time in monolayer WSe$_2$

We study the influence of an external magnetic field on the Goos-Hänchen (GH) shift and the group delay time (GDT) in monolayer WSe$_2$ in the presence of a magnetic barrier. The transport properties of Dirac-like carriers are obtained by solving the effective low-energy Hamiltonian and evaluating the corresponding transmission amplitudes. The GH shift and the GDT are subsequently extracted from the phase of the transmission coefficient. We systematically analyze their dependence on the magnetic field strength, incident energy, angle of incidence, and barrier width, with particular emphasis on the spin and valley degrees of freedom associated with the $K$ and $K'$ valleys. Our results show that the magnetic barrier strongly modulates both the GH shift and the GDT, leading to oscillatory behavior and pronounced spin-valley-dependent transport characteristics. Remarkably, the magnetic field enables selective control of the lateral shift and traversal time of carriers for each spin and valley channel, allowing for tunable spatial and temporal separation of electronic wave packets. This provides a mechanism for manipulating fermionic trajectories after transmission through the barrier in a highly controllable manner. Such tunability opens promising avenues for designing nanoscale devices based on spin and valley filtering, as well as for potential applications in information storage and processing within spintronic and valleytronic platforms.
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All authors Youssef Fattasse, Rachid El Aitouni, Miloud Mekkaoui, Pablo Díaz, David Laroze, Ahmed Jellal

Mesoscale and Nanoscale Physics

Anomalous Reflection of Caustic Spin-Wave Beams in a Magnonic Waveguide

Reflection of waves at interfaces is conventionally governed by Snell's law, which follows from conservation of momentum parallel to the interface. Here we show experimentally that caustic spin-wave beams in anisotropic media obey a fundamentally different reflection mechanism. Applying time-resolved Kerr microscopy to a yttrium iron garnet waveguide, we observe that reflected beams are selected by transitions between caustic points on the anisotropic iso-frequency contour rather than by momentum conservation. As a consequence, the reflected carrier wave vector and wavefront orientation exhibit trends opposite to those predicted by Snell's law. By tuning the magnitude and orientation of an external magnetic field, we continuously control the resulting reflection process and beam routing. Our results establish caustic-point transitions as a distinct reflection law for anisotropic wave beams and provide a route towards reconfigurable magnonic beam steering.
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Mesoscale and Nanoscale Physics

Interplay of Quasiperiodic Criticality and the Non-Hermitian Skin Effect

Quasiperiodic lattices can host critical eigenstates, whereas nonreciprocal hopping in non-Hermitian lattices can induce non-Hermitian skin effect. In this work, we investigate localization phenomena in a Hatano–Nelson model with quasiperiodically modulated hopping amplitudes, where nonreciprocity arises from unequal modulation strengths of the right and left hoppings. Using a non-unitary gauge transformation, we map the non-Hermitian system into a Hermitian quasiperiodic system and obtain an exact analytical expression for the Lyapunov exponent in the thermodynamic limit. Under periodic boundary conditions, inverse participation ratios and finite-size scaling analysis are used to identify the quasiperiodic critical regimes. The comparison shows that parameter regimes hosting quasiperiodic critical states under periodic boundary conditions can exhibit the non-Hermitian skin effect under open boundary conditions. Furthermore, the non-Hermitian skin effect associated with quasiperiodic critical regimes is also observed in representative long-range hopping models and multiband extensions. Our results provide an analytically controlled perspective on how quasiperiodicity, modulated nonreciprocity, and boundary conditions jointly shape the non-Hermitian skin effect in critical regimes.
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Strongly Correlated Electrons

Emergent Topology from Nonlocal Electronic Correlations in One Dimension

We demonstrate that electronic correlations in low-dimensional systems can induce topological phases starting from a topologically trivial noninteracting band structure. Using an advanced cluster-diagrammatic many-body approach applied to the one-dimensional extended Hubbard model, we show that tuning the nonlocal Coulomb interaction drives the emergence of bond-order-wave (BOW) and charge-density-wave (CDW) phases. Despite being interaction-driven and symmetry-broken, these states admit an effective low-energy single-particle description. In particular, the BOW phase maps onto an effective Su-Schrieffer-Heeger model, while the CDW phase, with subleading bond-order correlations, corresponds to a Rice-Mele model. Both phases exhibit a nontrivial topological character, manifested by the presence of localized edge states. Our results establish a mechanism by which nonlocal electronic correlations generate emergent topology in correlated systems.
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Materials Science

Nonlocal Electrostatic Origin of Schottky-Barrier Variability in 2D Contacts

Electrical contacts often limit the performance of atomically thin semiconductor devices. The Schottky barrier height (SBH) is conventionally treated as a local interface property, yet reported values for the same metal/2D-semiconductor contact vary by hundreds of meV. Here we show that, in top contacts, the effective SBH exhibits a pronounced nonlocal electrostatic dependence on defects near the contact edge, beyond the conventional local interface framework. A nonlocal electrostatic model, supported by density-functional-theory-based transport calculations for Ti–MoS$_2$ and Au–MoS$_2$, captures the large, metal-dependent variations in SBH as a function of defect position relative to the contact edge. These results provide a unified explanation for the longstanding variability in experimentally extracted SBHs and establish nonlocal electrostatics, mediated by edge-proximal defects, as a key mechanism governing carrier injection in 2D contacts.
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Materials Science

Phase stability and ionic transport in post-spinel CaV$_2$O$_4$ cathode

Calcium-ion batteries (CBs) represent an alternative to lithium-ion technology but their advancement is limited by the lack of high-performance intercalation cathodes. Identified via computational screening, post-spinel CaV$_2$O$_4$ has emerged as a promising candidate, though its practical application is hindered by limited electrochemical capacity. Hence, we investigate the thermodynamic and ionic transport characteristics of Ca$_x$V$_2$O$_4$ ($0 \leq x \leq 1$) in this work, by integrating the cluster expansion formalism with Monte Carlo simulations and density functional theory based calculations. We construct the temperature-composition phase diagram of Ca$_x$V$_2$O$_4$ revealing several stable phases ($\alpha$ through $\zeta$) that can appear during electrochemical operations at different voltages. Importantly, we observe the formation of the $\varepsilon$ phase at $x \sim 0.83$ across a 370-590~K temperature window via invariant reactions, which agrees with observations in the experimental voltage profiles. Further, migration barrier calculations confirm that Ca mobility is severely impeded within the $\alpha$ ($x \sim 0$) and $\gamma$ ($x \sim 0.5$) phases. With the strong Ca-vacancy ordering contributing to the high barrier in $\gamma$ and the persistent two-phase region stretching across the $\delta$ ($x \sim 0.67$) and the $\gamma$ phases, we expect the accessible electrochemical capacity in the CaV$_2$O$_4$ system to be kinetically limited to at most half the theoretical capacity at 298~K, in agreement with experiments. Strategies including cation doping and particle size reduction can be considered to flatten the potential energy landscape of $\gamma$ and improve Ca mobility. Our computational findings highlight the interplay between stability and transport and provide design strategies that can enable the practical use of CaV$_2$O$_4$ as a CB cathode.
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Soft Condensed Matter

Viscoelasticity Enhances Contactless Adhesion of Soft Substrates

Understanding adhesion is essential for describing stability, friction, and interfacial dynamics. Here, we investigate the adhesion force dynamics between a rigid sphere and a soft surface without direct contact, mediated by a viscous fluid. By combining controlled experiments, a first-principles visco-elastohydrodynamic theory, and numerical simulations, we demonstrate that viscoelastic relaxation fundamentally modifies elastohydrodynamic adhesion. Rather than simply dissipating energy, viscoelasticity causes the substrate to behave transiently as a stiffer solid, enhancing the maximum adhesive force, changing the early-time force growth for $t^{2/3}$ to $t^{1/3}$, shortening the interaction time, and giving rise to new scaling laws governed by the Deborah number. The two proposed dimensionless parameters, the softness parameter and the Deborah number, define a unified phase diagram connecting three distinct adhesion regimes: classical Reynolds lubrication, elastohydrodynamic adhesion, and the newly identified visco-elastohydrodynamic regime.
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All authors Marco Rizzo, Jacco H. Snoeijer, Vincent Bertin, Pascal Damman

Strongly Correlated Electrons

Scalable Simulation of Strongly Correlated Electron-Phonon Systems via Non-Gaussian Matrix Product States

We investigate strongly correlated electron-phonon (e-ph) systems via a non-Gaussian matrix product state method. By combining non-Gaussian states with matrix product states, our method efficiently characterizes the intractable entanglement between strongly correlated electrons and phononic modes of unbounded Hilbert space, enabling scalable simulations across broad parameter regimes. In one-dimensional generalized Hubbard–Holstein (HH) models, we identify a pronounced tendency toward phase separation (PS), an instability relevant to recent angle-resolved photoemission spectroscopy observations on doped cuprate chain. In two-dimensional HH models, we construct the phase diagram at half-filling featuring a metallic phase emerging from the competition between non-local phonon-mediated attraction and local Hubbard repulsion. Upon doping, we elucidate the role of soft phonons in stabilizing stripe phases. In the antiferromagnet, the stabilization of the fully filled stripe is attributed to a local retardation effect, wherein the charge order is pinned by phonons, leading to a diminished response to spin fluctuations. In the doped charge-density-wave regime, a novel bipolaronic stripe phase with an enlarged unit cell is stabilized via a non-local retardation effect, where long-range phonon-mediated interactions suppress PS. Our work establishes a systematic route to decoding the e-ph interplay that is crucial for superconductivity.
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Materials Science

Perpendicular magnetic anisotropy tuning of macrospin-to-vortex transitions in Co-based artificial spin-vortex ice

We investigate the macrospin-to-vortex (MS-to-V) transition in Co-based artificial spin-vortex ice (ASVI) in the presence of perpendicular magnetic anisotropy (PMA) by spin-wave spectroscopy. Detailed micromagnetic simulations using mumax3 reveal that the PMA modifies the magnetic energy landscape and facilitates vortex formation, suggesting that PMA can enhance the transition probability. To seek experimental validation of this hypothesis, we prepared Ti (3 nm)/Co (10 nm)/Ti (3 nm)/Pt (2 nm) (TCT) and Ti (3 nm)/Co (10 nm)/Pt (2 nm) (TCP) multilayer stacks. Vibrating sample magnetometry measurements confirm that the TCP film exhibits a larger PMA than the TCT film. Using these stacks, we then investigate the MS-to-V transition probability in ASVIs and found that TCP ASVIs exhibit a higher transition probability than TCT ASVIs, in agreement with the simulation prediction. These findings identify PMA as an effective design parameter for controlling vortex formation in ASVIs and provide a promising route toward task-dependent tuning of fading-memory properties for physical reservoir computing based on artificial spin lattices.
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All authors Yu Maruyama, Amrit Kumar Mondal, Bijaya Kharel, Ryo Ohshima, Jorge Puebla, M. Benjamin Jungfleisch, Masashi Shiraishi

Soft Condensed Matter

Basin-volume distributions in monodisperse particle packings – the soul of memory

Mechanically stable packings of $N$ particles in $d$ dimensions lie at the minima of an $Nd$-dimensional potential energy landscape. Starting from random initial particle positions, the system can relax using gradient-based optimization until it arrives at one of the equilibrium states; all initial conditions that end at the same minimum belong to the same catchment basin. We measure the distribution of the catchment basin volumes for indistinguishable monodisperse soft spheres in both $d=2$ and $d=3$. Ordering the basins at each system size, $N$, according to their volume, $P_N(n)$, from the largest at $n=1$ to smaller at larger $n$, we find a very wide distribution of volumes which is similar in both dimensions: $P_N(n) \approx A_Nn^{-\alpha}$ with $\alpha \approx 1$ which, in our most favorable cases, extends over $7$ decades. We explore aspects of the connectivity of the basins, show that their structure is highly contorted, and demonstrate how these results may be used to understand the imprinting of memories in cyclic strain studies of solids.
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Materials Science

Helically Enhanced Chiroptical Response and Symmetry Breaking in Conjugated Polymers

Chiral $\pi$-conjugated polymers are an attractive material platform for spin polarized carrier-transport and spectroscopy, but fundamental considerations for how torsional disorder influences the response properties of the material have not been considered. Here we combine atomistic electronic structure modeling with with experimental spectroscopic measurements to examine symmetry breaking in the prototypical $\pi$-conjugated polymer polyacetylene, (CH)$_x$. Chiral (CH)$_x$ oligomers are generated in distinct conformations which differ in their out-of-plane tonsorial ordering. We find that a helical conformation introduces orders of magnitude enhanced chiroptical activity due to a solenoid effect. This effect is visualized by the Transition Chiral Tensor analysis which shows signatures of domain ordering which eliminates destructive interference between electric and magnetic contributions. These findings highlight the capability to develop a hierarchical interpretation relating local, fragment symmetry breaking to global, nonlocal interactions governing chiroptical response in emerging chiral materials.
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All authors Aaron Forde, Braden M. Weight, Prashanna Poudel, Avadh Saxena, Zeev Valy Vardeny, Christoph Boehme, Alan Bishop, Sergei Tretiak

Soft Condensed Matter

Active Particles Imprint Persistent Percolating Networks in Polymer Condensates

Fluid condensates readily exchange components and reorganize, and in doing so typically erase structural history. Using simulations of sticker-spacer polymers in an active particle bath, we show that activity drives condensates from compact droplets into system-spanning percolated networks by enhancing interchain connectivity, suppressing intrachain collapse, and increasing topological constraints through interchain winding. The network persists after the active particles are removed, despite continued polymer exchange and contact turnover, revealing a fluid-like state with activity-induced topological imprinting. Hence, activity can write long-lived structural organization and memory into fluid condensates.
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Disordered Systems and Neural Networks · Cross-listed from cs.LG

An exact information theory of generalization phase transitions in Bayesian diffusion models

How diffusion models circumvent the curse of dimensionality to learn complex distributions over high dimensional spaces from a finite training set, instead of memorizing it, remains a fundamental mystery. To address this, we introduce analytically tractable Bayesian information restricted diffusion (BIRD) models, in which each pixel observes restricted information about noisy data. A BIRD model time-reverses diffusion by inferring which past training sample produced its current restricted observation using the Bayesian posterior. This model class generalizes existing analytical diffusion models that use spatially local information restriction. We show that spatially local BIRD models closely approximate trained diffusion models early in training, across different architectures such as UNets and DiTs. Under minimal assumptions on the data distribution, we identify an information-theoretic phase boundary between memorization and generalization in the joint space of amount of training data, time in the reverse generative process, and amount of information restriction: a BIRD model memorizes when the mutual information between its restricted noisy observations and the training data exceeds the log number of training points, and it generalizes otherwise. Experiments across a range of datasets confirm our theoretically predicted location for the transition. We find that generation proceeds near the edge of memorization: both spatially local BIRD models and early-training diffusion models track the memorization-generalization phase boundary by increasingly restricting information over time. Overall, our results reveal a fundamental role for information restriction in generative AI to circumvent the curse of dimensionality.
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Disordered Systems and Neural Networks · Cross-listed from quant-ph

Robust Quantum Learning through Hamiltonian Reservoir Computing

Quantum learning provides a versatile paradigm for information processing by exploiting the intrinsic representational capacity of high-dimensional Hilbert spaces. Here, we investigate a Hamiltonian-encoding framework for quantum reservoir computing that simultaneously addresses three key challenges in quantum learning: trainability, hardware efficiency, and information stability. In this framework, input data are directly mapped onto a fixed Hamiltonian and transformed into expressive nonlinear features through quantum dynamical evolution. By employing the reservoir-computing paradigm, the approach naturally circumvents the barren plateau problem in quantum learning landscapes. We validate the framework across two complementary platforms: an analog superconducting array processor and a digital gate-based quantum circuit implementation. Despite their fundamentally different realizations, both platforms exhibit comparable representational power and achieve competitive learning performance, establishing a unified framework for cross-platform quantum learning. While both implementations achieve comparable performance, the analog processor may offer a more hardware-efficient realization by bypassing the temporal overhead of gate-based decomposition and thereby making more effective use of finite coherence times, albeit at the expense of universality. Furthermore, we find that finite dissipation suppresses quantum-scrambling-induced instabilities at long evolution times and can enhance learning performance, revealing a constructive role for environmental coupling in stabilizing quantum learning dynamics. Collectively, these results establish Hamiltonian-encoded reservoir computing as a compact, expressive, and hardware-efficient paradigm for quantum learning on current-generation quantum platforms.
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Materials Science

Interfacial chirality-induced magnetic-field-free switching with high energy efficiency in all-vdW heterostructures

Chirality, a central concept across many scientific disciplines, continues to inspire the discovery of novel physical phenomena. In condensed matter physics, structural chirality - defined by the absence of mirror plane symmetries - has primarily been explored in bulk materials. However, new chiral phenomena can emerge uniquely at the interface, distinct from their bulk counterparts, when a chiral material forms a heterostructure. Here, we demonstrate that all van-der-Waals (vdW) heterostructure composed of the chiral Co1/3TaS2 and the achiral vdW ferromagnet Fe3GeTe2 exhibits two distinct and unconventional spin-orbit torques originating from the interfacial chirality. These torques enable magnetic-field-free switching of perpendicular magnetization with ultralow current density ~ 10^6 A/cm^2 and minimal power dissipation < 10^15 W/m^3. Moreover, by replacing Fe3GeTe2 with a similar vdW ferromagnet, Fe3GaTe2, but of higher Curie temperature, we achieved the magnetic-field-free switching at room temperature in the Fe3GaTe2/Co1/3TaS2 vdW heterostructure. Our findings establish interfacial chirality as a powerful new handle for spintronic control, opening a new pathway to explore chirality-induced phenomena beyond the bulk symmetry constraints - and paving the way toward highly efficient, low-power spintronic devices based on all-vdW heterostructures.
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All authors Kai-Xuan Zhang, Suik Cheon, Seungbok Lee, Joonyoung Choi, Jihoon Keum, Hyuncheol Kim, Yeochan An, Woonghee Cho, Suhan Son, Jingyuan Cui, Pyeongjae Park, Younjung Jo, Jun Sung Kim, Hyun-Woo Lee, Je-Geun Park