Materials Science
Optically Coupled Noise Spectroscopy Quantifies Defect Passivation in Monolayer MoS2 FETs
Shashwata Chattopadhyay, Soumyadip Hazra, Sraboni Dey et al. (+4 more)
Transition metal dichalcogenide monolayers are promising materials for electronic and photonic applications, yet the performance of chemical vapour deposition grown samples is severely limited by native sulphur vacancies that introduce mid-gap trap states, degrade carrier mobility, and elevate electrical noise. Here we investigate octanethiol passivation of sulphur vacancies in monolayer MoS2 field effect transistors, combining x-ray photoelectron spectroscopy, photoluminescence, and Raman scattering with electrical transport and optically coupled low-frequency noise spectroscopy. Thiol treatment reduces the sulphur vacancy concentration from 7% to 4%, reducing the free electron density. Electrically, it increases the device resistance 35-fold while restoring gate switching with an on/off ratio of 10^4 and improving field-effect mobility from 1 to 5 cm^2/Vs. Low frequency noise spectroscopy directly quantifies the defect suppression: the Hooge parameter alpha_H drops by more than two orders of magnitude after passivation. Gate-dependent noise confirms carrier mobility fluctuation as the dominant dark noise mechanism, while optical excitation drives a crossover to carrier number fluctuation dominated noise, reflecting preferential interaction of photogenerated carriers with residual vacancy states via generation-recombination trapping, a mechanistic distinction inaccessible to gate-bias measurements alone. Density functional theory calculations corroborate these findings, showing suppression of vacancy-induced mid-gap states by more than half and partial restoration of the intrinsic bandgap. These results establish optically coupled low-frequency noise spectroscopy as a sensitive, low-cost, and non-destructive tool for quantifying defect passivation in TMDC-based devices.
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All authors Shashwata Chattopadhyay, Soumyadip Hazra, Sraboni Dey, Kritika Sharu, Renjith Nadarajan, Arijit Kayal, Joy Mitra
Disordered Systems and Neural Networks · Cross-listed from hep-th
Neural Network Field Theory at Finite Width
Christian Ferko and Aaron Mutchler
Under mild assumptions, any
quantum mechanical (QM) model or
quantum field theory (QFT) admits a representation in terms of an ensemble of neural networks with countably many random parameters. We investigate the features of NN-QM and NN-FT models with finitely many parameters, such as a feedforward network of width $N < \infty$. We find that, generically, such models must violate one of the properties of conventional Euclidean QFTs, such as reflection positivity or cluster decomposition. We present several complementary ways of understanding which features can and cannot be preserved at finite $N$, both in QM and in QFT.
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Disordered Systems and Neural Networks
A minimal mechanism to generate long timescales without fine tuning
Kathryn McClain, Shivang Rawat, Mia Morrell et al. (+3 more)
Long timescales in
brain dynamics give rise to power law correlations measured in experiments. A simple linear recurrent neural network model can reproduce this power law behavior, but the recurrent interaction strength needs to be fine tuned in order to sit at the edge of stability. We show that by adding a dynamical recurrent feedback gain to the simple linear model removes the need for fine tuning, because the gain self-organizes so that the spectrum of the effective recurrent
matrix is always gapless with the top
eigenvalue landing on the stability edge for any recurrent strength. As a consequence, long timescales and scale free correlations arise generically, as we demonstrate both analytically and numerically.
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All authors Kathryn McClain, Shivang Rawat, Mia Morrell, Stefano Martiniani, David J. Heeger, Flaviano Morone
Statistical Mechanics · Cross-listed from quant-ph
Scaling vs entanglement in measurement-induced phase transition for non-integrable systems
Paranjoy Chaki, Protyush Nandi, Subinay Dasgupta et al. (+1 more)
We find that the measurement-induced phase transition generated by deterministic global measurements, previously observed in the integrable transverse-field Ising model (TFIM), persists in non-integrable variants of the same. To address this question, we consider the TFIM with longitudinal field and the axial next-nearest-neighbor Ising (ANNNI) model. We show that both the survival probability and the bipartite
entanglement entropy consistently capture a transition between area-law and volume-law entangled phases for two distinct initial states: a product state with all
spins polarized along the transverse direction and a Greenberger-Horne-Zeilinger (GHZ) state. Finite-size scaling reveals a pronounced initial state dependence: for the polarized product state, the transition point follows an inverse-square-root scaling with system size in both non-integrable models, consistent with the integrable TFIM, whereas for the GHZ initial state, it deviates from this scaling and approaches zero considerably more slowly in the non-integrable models than in the integrable TFIM. These results establish the robustness of measurement-induced transitions under deterministic measurements against integrability breaking while highlighting the crucial role of the initial state in governing their scaling behavior.
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All authors Paranjoy Chaki, Protyush Nandi, Subinay Dasgupta, Ujjwal Sen
Mesoscale and Nanoscale Physics
Noise-Robust Spin-Orbit Qubit in Germanium Holes via p-Orbital Encoding
Yasuo Oda and Jason P. Kestner
Germanium hole
spin qubits are a leading platform for
semiconductor quantum computation due to their strong
spin-orbit coupling, all-electrical operability, and absence of valley degeneracy. A central obstacle is charge noise, which couples to the
qubit through the same
spin-orbit interaction that enables fast electrical control. In this work, we propose a new operational mode of a three-hole
quantum dot in a planar Ge/SiGe
heterostructure, modeled within a four-band Luttinger-Kohn–Bir-Pikus framework: a
spin-$p$-orbital (SpO)
qubit encoded in the $p$-shell of the topmost hole. We characterize charge noise sweet spots in the parameter space of electrostatic confinement and
magnetic field, and estimate that relaxation rates of the SpO
qubit are comparable to those of
spin qubits hosted in single holes. We then design and optimize an all-electrical Landau-Zener state-transfer protocol that induces logical
qubit state transitions without microwave driving, and we show that the quadrupole-quadrupole Coulomb interaction between neighboring dots enables fast two-
qubit entangling gates operated by adiabatic shuttling.
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Materials Science
Automated Analysis to Reveal Grain Boundary Phase Microstructures
R. Daniel Moore, Ian S. Winter, Robert E. Rudd et al. (+2 more)
We develop a method for analyzing grain boundary (GB) microstructures that identifies distinct interfacial phases and the dislocation line defects separating them. Similar to bulk materials, GBs can adopt multiple distinct interfacial phases and undergo first-order phase transitions. When these phases coexist, their spatial arrangement and phase junctions constitute a GB microstructure, characterized by variations in excess properties and line defects with associated dislocation content. Despite this intrinsic heterogeneity, our ability to quantitatively characterize GB microstructures remains limited, as it requires identification of individual GB phases, phase-resolved excess properties, and the Burgers content of phase junctions, capabilities not available in existing automated methods. Here, we present an automated tool that performs interfacial microstructure mapping for planar coincidence site
lattice GBs. The method identifies the spatial distribution of GB phases, quantifies phase-specific excess properties, and estimates the Burgers content of GB phase junctions. We demonstrate the approach using three representative cases: (i) quantification of mass transport during
diffusion-limited GB phase transformations; (ii) identification of structurally indistinguishable phases formed by vacancy and interstitial loops; and (iii) characterization of GB microstructures containing phase
nuclei. More broadly, this framework enables quantitative studies of GB
evolution processes, including spinodal decomposition and coarsening with direct implications for GB deformation, creep, and migration.
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All authors R. Daniel Moore, Ian S. Winter, Robert E. Rudd, Fadi Abdeljawad, Timofey Frolov
Mesoscale and Nanoscale Physics
High Speed Contact-Resonance Tracking using Brownian motion
J. Bemis and R. Proksch
Contact-resonance atomic force microscopy (CR-AFM) provides nanoscale maps of contact stiffness, dissipation, and electromechanical response, but conventional piezoacoustic excitation can obscure the cantilever resonance with actuator and sample-holder modes. Pure Brownian excitation avoids this transfer-function background, yet its small amplitude generally requires averaging that is incompatible with routine imaging. We introduce interferometric dual-AC resonance tracking (iDART), which combines quadrature-phase differential interferometry with two-frequency resonance tracking. By positioning the interferometric spot near the displacement maximum of the first contact-resonance mode, the detector noise floor is reduced below the off-resonance thermal displacement of the cantilever. Brownian spectra identify the contact mode and define the tracking frequencies, while active electrical excitation provides the signal-to-noise ratio required for pixel-resolved imaging. Simultaneous low-frequency and resonant measurements show that both electrical and photothermal drive increases contrast in the amplitude and phase channels without appreciably shifting the contact resonance. These results establish a practical route to resonance-enhanced, drive free nanomechanical imaging at conventional AFM scan rates.
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Materials Science
Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfaces
Mohamed S. Abdallah, Zhuotao Jin, Boris Kozinsky et al. (+1 more)
The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learning with explicitly non-local physically informed descriptors and introduce an exchange-correlation functional (CIDER26SS) framework regularized for wide transferability. CIDER26SS is size-extensive, highly efficient, provides a balanced and accurate description of both molecular and solid-state systems, and is specifically well-optimized for transition metal surface chemistry. Surpassing existing conventional functionals, CIDER26SS resolves the CO/Pt puzzle, identifying the correct binding site for CO adsorption on the Pt(111) surface, along with an accurate adsorption energy, Pt
lattice constant, and surface energy. Predictions agree well with the experimental values, even when all bulk and surface data for Pt are excluded from the training set. Remarkably, CIDER26SS exceeds the accuracy of semilocal approximations even for systems far outside the training domain.
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All authors Mohamed S. Abdallah, Zhuotao Jin, Boris Kozinsky, Kyle Bystrom
Disordered Systems and Neural Networks · Cross-listed from quant-ph
Many-body ergodicity breaking from wavefunction snapshots
Riccardo Andreoni, Devendra Singh Bhakuni, Marcello Dalmonte et al. (+2 more)
Modern
quantum experiments can probe many-body wavefunctions through projective measurements, providing snapshots of individual many-body configurations. A fundamental question is whether the intrinsic structure of their measurement distributions can reveal
quantum dynamics beyond predefined observables. Here, we address this question at the many-body ergodicity-breaking transition using two complementary characteristics of nonequilibrium wavefunction snapshots: their binary intrinsic dimension (BID) and the
topology of wavefunction networks constructed from Hamming distances. We show that the critical point is characterized by an extensive but submaximal BID, and scale-free network connectivity with highly connected hubs. These signatures distinguish the ergodic, critical, and nonergodic regimes, and provide experimentally accessible probes of ergodicity breaking from projective measurement snapshots.
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All authors Riccardo Andreoni, Devendra Singh Bhakuni, Marcello Dalmonte, Lev Vidmar, Miroslav Hopjan
Other Condensed Matter
Theory of the Spinon-Mediated Witness Spin Glass in Herbertsmithite
Mitikorn Wood-Thanan and Felix Flicker
Herbertsmithite is a prototypical candidate
quantum spin liquid (QSL), believed to feature a long-range entangled ground state and deconfined fractionalised spinon excitations. Confirmation of these properties has been hindered by the presence of
magnetic impurities (
spin-1/2 Cu2+
spins substituted onto non-
magnetic Zn2+ sites). Recently these
impurities were reconceptualised as 'witnesses' of the QSL, inheriting long-range interactions and
entanglement mediated by the QSL spinons, leading to
spin glass formation amongst witnesses below 260 mK. Here we present a full theoretical account of this idea. Despite having only one free parameter (the witness-kagome
spin coupling), our model captures the full range of experimental data, including: the formation of a
spin glass amongst witnesses; the frequency and temperature dependence of the
magnetic noise; a sharp peak in the DC
magnetic susceptibility as a function of temperature; and the static
neutron scattering structure factor at 2 K. Both candidate QSLs (Z2 and U(1)) give similar agreement with all data; however, our model predicts a qualitative difference between the Z2 and U(1)
neutron scattering intensities below 260 mK, providing a long-sought definitive test to distinguish the two cases. We also predict phase diagrams as a function of temperature and witness concentration, finding a phase transition to different long-range ordered witness states for Z2 and U(1) at high concentration.
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Statistical Mechanics · Cross-listed from quant-ph
Anomalous Local Heat Capacity and Bipartite Entanglement
Jake Xuereb and A. de Oliveira Junior
The heat capacity of a system quantifies how it energetically responds to changes in temperature at
equilibrium. Whilst this quantity is positive and even additive for non-interacting systems, self-gravitating systems such as
stars or subsystems of strongly interacting
quantum systems are known to have negative or anomalous specific heat capacities. In this work, we investigate how the presence of
entanglement at
equilibrium can influence how an interacting system responds energetically to changes in temperature. We examine the local heat capacity of interacting
quantum systems providing an analytical understanding for when anomalies occur. Most interestingly, we find a connection between local heat capacity anomalies and
entanglement by deriving a separability bound based on the fluctuations of local and interaction energies. We illustrate our results with two examples (i) a nearest neighbour
spin-1/2 chain and (ii) two coupled
quantum harmonic oscillators. Lastly, we provide an information-theoretic formula connecting mutual information and athermality to the non-additivity of the heat capacity. Our results provide model-independent thermodynamic
entanglement detection bounds and insight into the relationship between
quantum correlations and the heat capacity of
quantum systems.
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Statistical Mechanics · Cross-listed from physics.soc-ph
Earth as a Closed Life-Support System: Finite Buffers, Dynamical Thresholds, and Planetary Sustainability
Jean-Pierre Gazeau
We formulate planetary sustainability as a minimal nonequilibrium problem for coupled finite stocks and fluxes, using the operational
language of closed life-support systems: inventories, flux balances, recycling efficiencies, processing capacities, reserve times and failure thresholds. Rather than asserting that waste is universally more limiting than resources, we propose a reserve-time principle: the binding constraint is whichever buffer becomes critical first. A nonlinear model coupling a regenerative resource stock, an accumulated waste stock and an activity variable exhibits a soft threshold, where waste suppresses growth while processing remains formally capable, and a hard threshold, where waste production exceeds maximal processing capacity. With immediate waste feedback, activity settles globally at the soft threshold; the hard threshold is crossed only transiently or under exogenous forcing. A resource-side threshold completes the picture. We extend the model to recycling and to multiple resource and waste classes, give a numerical example, situate the four-function description of life against the origin of life, viruses and aging, contrast the biosphere's two long-term failure modes, and relate the approach to Spaceship Earth, planetary boundaries, Limits to Growth, System Dynamics and stock-pollution economics.
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Materials Science
All-Optical Control of Interfacial Polarization in MoS$_2$/WSe$_2$ Heterobilayers
Muhammad Sufyan Ramzan, Giancarlo Soavi and Caterina Cocchi
All-optical tuning of van der Waals
heterostructures with coherent radiation offers a promising path toward ultrafast
memory and optoelectronic devices. In the first-principles framework of real-time time-dependent density functional theory, we predict the induction of a persistent, long-lived out-of-plane polarization in MoS$_2$/WSe$_2$ heterobilayers, resonantly driven by intense ultrafast pulses. While weak fields preserve the intrinsic type-II band
alignment, intermediate intensities trigger a four-fold enhancement of interlayer charge transfer. By analyzing the high-harmonic generation spectrum, we identify a transition from the perturbative to the strong-field regime inducing photoinduced interfacial polarity. We additionally show that
lattice strain, ubiquitously present in heterobilayers, can be used as additional knob to adjust the resonant condition without compromising the permanent dipole induction. Our findings provide a theoretical blueprint for the all-optical manipulation of polar phases in low-dimensional
heterostructures at the femtosecond scale.
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Quantum Gases
Dynamical Signatures and Kibble-Zurek Scaling of Localization in Tilted Bose-Einstein Condensates
Argha Debnath, Radheshyam Saha, Ravindra W. Chhajlany et al. (+2 more)
We study nonequilibrium signatures of tilt-induced localization in a one-dimensional Bose-Einstein condensate loaded in a shallow optical
lattice. The tilt strength acts as a control parameter for the localization-delocalization crossover. We also consider the effects of repulsive interactions, which tend to delocalize the condensate. We first characterize localized and delocalized regimes through sudden quenches of the interaction strength and the external tilt. The resulting dynamics is analyzed using the survival probability and its power spectral density. Localized condensates exhibit strong
memory retention, pronounced revivals, regular dynamics and a narrow spectral response, whereas delocalized condensates show suppressed recurrences, irregular dynamics and a broader distribution of spectral weight over many frequencies. We then investigate finite-rate ramps of the tilt strength across the localization threshold. Using the localization length and the Bogoliubov excitation gap, we extract the relevant critical exponents and perform Kibble-Zurek scaling analysis in the driven dynamics. Our results establish quench response and finite-rate scaling as complementary dynamical probes of localization in interacting Bose gases, with direct relevance to cold-atom experiments in tilted optical
lattices.
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All authors Argha Debnath, Radheshyam Saha, Ravindra W. Chhajlany, Mariusz Gajda, Debraj Rakshit
Superconductivity
Electrostatic lens of a charged vortex
Iogann Tolbatov and Luca Salasnich
We study the local electrostatic response of a charged superfluid in the presence of a cylindrically symmetric
vortex, allowing both the particle density and the thermodynamic compressibility to vary with the radial coordinate. Starting from the electrostatic charge response obtained from the phase-only Popov action, we introduce a local-density extension and derive the regular near-axis expansion of the scalar potential. The constant, quadratic, and quartic coefficients are obtained explicitly in terms of the local screening response and of the leading nonuniform contribution to the
vortex density profile. For a three-dimensional
unitary Fermi equation of state, the density dependence of the compressibility generates a definite thermodynamic contribution to the quartic coefficient. The resulting decomposition separates this equation-of-state contribution from the ordinary constant-screening and charge-source terms that occur at the same order. This provides a compact analytical connection between
vortex-core thermodynamics and the local electrostatic profile of a charged superfluid.
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Disordered Systems and Neural Networks
Maxwell's Demon in Markov Chain Monte Carlo: Cooling Information Flow and Entropy Balance
Masayuki Ohzeki
Markov chain Monte Carlo
algorithms can be viewed as feedback devices that compare a proposed move with the target distribution and then accept or reject it. In this paper the Maxwell demon is identified with the acceptance module: it measures a proposed edge, stores the outcome in the accept/reject bit, and uses that bit to shape the probability current. The decision bit carries a genuine Shannon mutual information about the proposal, whereas only its directional part is converted into a cooling information flow. The relative-
entropy relaxation rate obeys $v(t)=\dot{\mathcal I}_{\rm cool}(t)+\dot S(t)$, which separates useful cooling from housekeeping circulation in nonreversible chains.
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Statistical Mechanics · Cross-listed from quant-ph
Dissipative framework for subsystem dynamics of noninteracting quantum chains
Michele Coppola and Zala Lenarčič
When only local observables of a many-body
quantum system are of interest, it is desirable to formulate a reduced description within the
Hilbert space of the corresponding subsystem, with the remaining degrees of freedom traced out and acting as an environment. Assuming initially uncorrelated states and Gaussian environments, we develop a framework for reconstructing the local dynamical generator of noninteracting
quantum chains, with
polynomial computational complexity. As an application, we consider two representative models: a bipartitioned Kitaev chain and a Kitaev chain boundary-coupled to a fully connected free-
fermion environment. In both models, strong subsystem-environment coupling leads to non-Markovian dynamics characterized by ballistic spreading of the Lindblad dissipator support within the subsystem. On the other hand, weak coupling to a fully connected environment yields predominantly boundary-localized, Markovian dissipation. Our work highlights the implications of subsystem-environment correlations on the generator of local dynamics, beyond the conventional weak-coupling approximations.
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Materials Science
Dirac Surface States and Nonlocal Quantum Tunneling in Topological Semiconductor Mo$_2$SeTe$_3$ for High-Performance Tunnel FETs
Zafar Sadik Mehrub, Suvodip Kundu Arnob, Md. Tareq Mahmud et al. (+2 more)
A first-principles and device-level study of the quasi-two-dimensional transition-metal chalcogenide Mo$_2$SeTe$_3$ is performed. The material is found to be a weak topological
semiconductor with a finite bulk band gap and
symmetry-protected Dirac surface states, indicating strong potential for next-generation low-power
quantum electronic devices. An SOC-driven band inversion accompanied by an indirect semiconducting gap of approximately 0.75 eV is observed. Topological nontriviality is rigorously confirmed through Wannier charge-center
evolution and $\mathbb{Z}_2$ invariant analysis, yielding weak topological indices of $(0;001)$, while iterative Green's-function surface-state calculations corroborate Dirac-cone conducting states traversing the bulk gap on
symmetry-preserving surfaces. Mo$_2$SeTe$_3$ additionally exhibits exceptional dynamical and mechanical stability, pronounced optical anisotropy, high dielectric polarizability, broad infrared-to-visible optical absorption, a large static dielectric constant, and substantial birefringence, making it favorable for photonic and optoelectronic applications. Thermoelectric transport analyses further reveal enhanced carrier mobility and a competitive figure of merit under $n$-type doping near room temperature. A dual-source tunnel field-effect transistor (TFET) is implemented via TCAD simulations with nonlocal band-to-band tunneling, yielding subthreshold switching below the thermionic limit, a high ON/OFF current ratio, and enhanced tunneling efficiency driven by SOC-induced orbital hybridization and topologically enhanced interband coupling. The concurrent realization of nontrivial bulk-boundary correspondence, robust transport properties, and steep-slope switching characteristics establishes Mo$_2$SeTe$_3$ as a multifunctional
quantum material platform for topological and next-generation energy-efficient nanoelectronic devices.
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All authors Zafar Sadik Mehrub, Suvodip Kundu Arnob, Md. Tareq Mahmud, Nazmul Hasan, Alamgir Kabir
Other Condensed Matter · Cross-listed from quant-ph
Quantum annealing through a first-order phase transition: field theory approach
Diego Andrés Rivera Orona, Predrag Punoševac and Nikolai A. Sinitsyn
Unlike second-order phase transitions, a first-order transition has a stage, in which a system is trapped in a metastable state. The decay of this state leads to abundant excitations over the ground state. We present a field theory for kinetics of defects emerging during
quantum annealing computations. This theory predicts several power laws for the error generation rate during
quantum annealing either though or near the first-order phase transition. Sharp changes between the power exponents are predicted for continuous parameter changes. Observation of this behavior would be a signature of first-order critical points and could help identify and avoid them for better computations. The driven Lipkin-Meshkov-Glick model (LMGm) serves as the minimal model of interacting Ising
spins that demonstrates this behavior.
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Strongly Correlated Electrons
Ultralow-Field Triplon Condensation in a Spin-Ladder Magnet
Ankit Labh, Ross H. Colman, Jakub Šebesta et al. (+12 more)
We realise the first ultralow-field Bose-Einstein condensation of triplons in a
spin-ladder magnet, uncovering a
quantum critical point at only $\mu_0 H_{c1}=0.17$ T in Henmilite ($\mathrm{Ca_2Cu(OH)_4[B(OH)_4]_2}$). Unlike dimer magnets, a ladder retains extended one-dimensional correlations in its gapped parent state, making this limit strongly fluctuation dominated. Thermodynamic, magnetoelastic, $\mu$SR, and
neutron-diffraction measurements overturn the previous assignment of zero-field
antiferromagnetic order, establishing a
quantum-disordered coupled-ladder parent state with persistent low-energy dynamics. The weak low-temperature anomaly instead marks a gap-controlled crossover from the correlated ladder regime into the activated
quantum-disordered state. These measurements further reveal an exceptionally asymmetric ordered dome extending to $\mu_0 H_{c2}\simeq 8.2$ T.
Quantum Monte Carlo simulations for the relevant
spin Hamiltonian place Henmilite just on the gapped side of the zero-field ladder-ordering instability, naturally accounting for the strong separation between the exchange and residual-gap scales and the tiny critical field. Our findings extend ultralow-field triplon condensation beyond the dimer paradigm and establish Henmilite as a platform for controlled tuning across
quantum criticality in a fluctuation-dominated
spin ladder.
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All authors Ankit Labh, Ross H. Colman, Jakub Šebesta, Noah Oefele, Elsa Lhotel, Adam Berlie, Paul Steffens, Oksana Zaharko, Pascal Manuel, Iurii Kibalin, Philipp Gegenwart, Dominik Legut, Johanna K. Jochum, Alexander A. Tsirlin, Petr Čermák
Statistical Mechanics · Cross-listed from quant-ph
J. T. Chalker
These notes accompany lectures given in June 2025 at the summer school Fundamental Problems in Statistical Physics XVI. They offer a short introduction to random
quantum circuits as simple models for generic many-body
quantum systems. They give an outline of the motivation for introducing these models, starting from ideas of random
matrix theory. They also provide a sketch of calculations of some of the quantities of most physical interest, based on an average over an ensemble of systems. These quantities give insights into operator spreading,
entanglement dynamics and spectral correlations.
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Materials Science
Chemical Control of Electronic Structure and Topology in Tellurium-Encapsulated Silicene
Gabriel Elyas Gama Araujo, Andre Luis de Oliveira Batista, Willian Oliveira Santos et al. (+3 more)
We investigate chemical control of the electronic, optical, and topological properties of two-dimensional \ce{Si2X2Te2} (\ce{X} = \ce{B}, \ce{Al}, \ce{Ga}, and \ce{In}) monolayers using first-principles calculations. All compounds are dynamically stable
semiconductors, with their vibrational and electronic properties evolving systematically upon group-III substitution. Hybrid-functional calculations including
spin–orbit coupling reveal predominantly $p$-orbital band edges and increasingly pronounced relativistic effects from B to In. Most notably, the calculated $\mathbb{Z}_2$ invariant identifies \ce{Si2In2Te2} as a candidate
quantum spin Hall insulator, while the B-, Al-, and Ga-based monolayers remain topologically trivial. Bethe–Salpeter calculations further show that electron–hole interactions redistribute oscillator strength near the absorption onset while preserving a weak in-plane optical anisotropy. Our results establish group-III substitution as a simple chemical route to tune the electronic structure and drive a transition from trivial to nontrivial
topology in \ce{Si2X2Te2} monolayers.
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All authors Gabriel Elyas Gama Araujo, Andre Luis de Oliveira Batista, Willian Oliveira Santos, Alexandre Amaral Leitao, Alexandre Cavalheiro Dias, Andreia Luisa da Rosa
Strongly Correlated Electrons
Neural quantum states in condensed matter: advances, best practices, and prospects
Jonas B. Rigo, Björn J. Wurst, Rajah Nutakki et al. (+2 more)
Neural
quantum states provide flexible variational representations of
quantum many-body wave functions by combining neural-network parametrizations with Monte Carlo sampling. In this perspective, we review recent advances in their application to condensed-matter systems, focusing on frustrated
quantum magnets, interacting
lattice fermions, and non-
equilibrium dynamics. We discuss the architectures,
symmetry constraints, optimization methods, and sampling strategies underlying state-of-the-art calculations, and summarize practical guidelines for reliable simulations. We also examine the principal remaining challenges, including learning non-trivial sign and phase structures, controlling variational bias, enforcing physical
symmetries, scaling optimization to large networks, and achieving stable real-time
evolution. Finally, we outline promising directions in which neural
quantum states may extend the reach of classical simulations of strongly correlated
quantum matter.
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All authors Jonas B. Rigo, Björn J. Wurst, Rajah Nutakki, Markus Schmitt, Dante Kennes
Strongly Correlated Electrons
Two distinct gap structures in the mid-infrared optical conductivity of the Hubbard model
Dongwook Kim and Karsten Held
Mid-infrared (MIR) optical conductivities in cuprate
superconductors show universal features. In this study, we demonstrate that these originate from two distinct gaps: the pseudogap mediated by
antiferromagnetic spin fluctuations and the Mott-Hubbard gap. The MIR spectra from these two gaps show a characteristic and distinct shape and doping dependence, and can thus be distinguished. Specifically, the Mott-Hubbard correlations, while rendering a peak in the visible spectrum for small dopings, yield a broad optical response starting in the MIR when a “waterfall” develops in the one-particle spectrum at larger dopings. The numerically and analytically determined doping-dependence of both gaps consistently reproduce experiments, and provide a unified microscopic understanding of the cuprate MIR optical conductivity.
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Superconductivity
Superconducting ground state study of Cr-based equiatomic high-entropy alloy through $\mu\text{SR}$
Sonika Jangid, Rhea Stewart, Adrian D. Hillier et al. (+1 more)
High-
entropy alloy superconductors, characterized by extreme chemical disorder and complex electronic environments, have attracted significant
attention as model systems for exploring superconductivity in disordered materials. Here, we investigate a Cr-based equiatomic HEA, Cr-V-Ti-Nb-Ta, which contains a
magnetic 3d element, providing an opportunity to examine the influence of
magnetic elements on superconductivity in highly disordered systems. Despite expected
magnetic pair-breaking, this
alloy exhibits bulk type-II superconductivity with a transition temperature of $T_c = 2.33(3)$ K and a high upper critical field. Transverse-field $\mu$SR measurements reveal an s-wave superconducting gap close to the BCS value, while zero-field $\mu$SR suggests preserved time-reversal
symmetry. These results establish Cr-V-Ti-Nb-Ta as a promising platform for exploring the interplay between disorder, magnetism and superconductivity in high
entropy alloys.
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All authors Sonika Jangid, Rhea Stewart, Adrian D. Hillier, R. P. Singh
Soft Condensed Matter
LCST and Closed-Loop Phase Behavior in Non-Associating Fully Symmetric Multicomponent Polymer Systems
Artem Petrov and Alfredo Alexander-Katz
Multicomponent
liquids can phase separate upon heating, exhibiting a lower critical solution temperature (LCST). Moreover, a narrow class of materials can undergo disordering transition upon further heating, yielding closed-loop phase diagrams. Previously, it was shown that LCST or closed-loop phase behavior can appear in the models of
liquids in which components are asymmetric or interaction potentials have a specifically designed attraction. Here, we show theoretically that LCST and closed-loop phase behavior can occur in a significantly wider set of models. In particular, we found that these phenomena can be exhibited by the simplest and widely used coarse-grained (CG) models of any multicomponent
liquid in which species are fully symmetric and where all particles interact via an arbitrary repulsive potential. In addition, we discovered that LCST and closed-loop phase behavior in these models emerges merely due to the basic property of CG
liquid models, namely, the appearance of strong monomer-monomer positional correlations at low monomer number density $\rho$. We simulated the models of fully symmetric binary blends and diblock copolymer melts where nonbonded monomers interacted via a generic T-independent purely repulsive harmonic potential. As predicted, LCST and closed-loop phase behavior emerged at $\rho$ sufficiently low to cause strong monomer-monomer correlations leading to a strong T-dependence of the effective coordination number, which, in turn, induced a nonmonotonic T-dependence of the Flory-Huggins parameter. To summarize, we discovered that the simplest fully symmetric non-associating CG models of multicomponent
liquids can exhibit complex temperature response due to a mechanism stemming from the basic nature of any CG
liquid model. This mechanism might contribute to the emergence of LCST and closed-loop phase behavior in many existing
polymer materials.
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Statistical Mechanics
Meandering stripes in the frustrated $J_1$-$J_2$ Ising model on the honeycomb lattice
Denis Gessert, Martin Weigel and Wolfhard Janke
We study the frustrated $J_1$-$J_2$ Ising model on the honeycomb
lattice with
ferromagnetic nearest-neighbor couplings fixed at $J_1=1$ and strong
antiferromagnetic next-nearest-neighbor interactions, i.e., $J_2 \leq -1/4$. Little is known for this range of $J_2$, whereas for less negative values of $J_2$ the system orders ferromagnetically at low temperatures and appears to remain in the Ising universality class. In previous work it was shown that the model has a largely degenerate ground state, and it was conjectured that there is some kind of phase transition. We introduce a complex-valued nematic order parameter, which can differentiate between the high-temperature paramagnetic phase and the observed partially-disordered stripe phase at lower temperatures. Configurations in this phase consist of stripes of
spins parallel with respect to one
lattice direction, which collectively meander along the remaining two, producing partially disordered ground states. The sharp peaks in the specific heat observed in earlier work only appear when using periodic boundary conditions and are absent for free boundaries. Additionally, we reveal a striking dependence of the behavior on the aspect ratio of the considered samples. Ultimately, even a careful finite-size scaling analysis for $J_2 = -0.5$ and $J_2 = -1$ is unable to clearly discern between a crossover without any singularities and some form of continuous transition, including the possibility of an infinite-order transition of the Berezinskii-Kosterlitz-Thouless (BKT) type. For $J_2=-1/4$ we find that the system remains disordered at all temperatures and that it exhibits a finite ground-state
entropy per site, for which our simulations provide the accurate asymptotic estimate $S(T=0)/N = 0.230\,960\,93(14)$ in the thermodynamic limit $N\rightarrow\infty$.
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Strongly Correlated Electrons
Emergent Vibronic Spectral Hierarchy in a Kagome Flat-Band Insulator
Jun Shu, Jun Shen, Yanmin Zhang et al. (+17 more)
Electron-
phonon coupling is usually understood in terms of electronic quasiparticles interacting with dispersive
lattice vibrations. Much less is known about the complementary limit in which the relevant
phonon mode is itself localized or weakly dispersive. Here we investigate this regime in the kagome compound Rb$_{2}$Ni$_{3}$S$_{4}$, which undergoes an unconventional insulating transition near $T^{*} \approx$ 260-280~K. Combining polarization-resolved Raman spectroscopy with temperature-dependent x-ray diffraction, scanning tunneling microscopy, and electrical, thermal, and
magnetic measurements, we show that the transition involves electronic localization without a conventional structural or
magnetic order parameter. Raman spectra reveal a
giant Franck-Condon progression associated with a nearly dispersionless 333.7~cm$^{-1}$
phonon, decorated by an equally spaced comb-like fine structure with a characteristic spacing of 40.6~cm$^{-1}$. The comb spacing is insensitive to
magnetic field, whereas its spectral weight is strongly field tunable. Rather than treating either hierarchy alone as pure
phonon effect, we interpret their nested coexistence as evidence for a strongly coupled electron-vibrational
manifold involving a localized
lattice coordinate. These results identify dispersionless
phonons as an active route to vibronic correlations in solids and suggest that such electron-vibrational self-trapping is closely associated with the insulating phase of Rb$_{2}$Ni$_{3}$S$_{4}$.
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All authors Jun Shu, Jun Shen, Yanmin Zhang, Hong Du, Qingsong Wang, Zeyuan Wang, Bin Wang, Zeliang Xu, Dengjing Wang, Hengfu Lin, Zunming Lu, Lei Qin, Jie Yuan, Jinbo Peng, Zhida Song, Fedor V Kusmartsev, Anna Kusmartseva, Kui Jin, Ruidan Zhong, Ge He
Mesoscale and Nanoscale Physics
The Continuum Model for Uniaxially Strained Bilayer Graphene Moiré Systems
Tong Liu, X. R. Wang and Jiansheng Wu
We construct a continuum model for a one-dimensional moiré superlattice formed by stretching one layer of AB-stacked
bilayer graphene along the x direction by a factor s. Following the spirit of the Bistritzer-MacDonald model for twisted
bilayer graphene, we treat the interlayer coupling as hopping between several Dirac points. At a critical stretch factor s ~ 1.018 the two bands near the
Fermi level touch, forming two degeneracy points along the k_y direction. This gap closing is accompanied by a topological phase transition, in which the Chern number changes from 1 to -1, and by a sign change of the Berry-
curvature dipole, which we propose can be detected through the nonlinear
Hall effect. We find that uniaxial strain modulates inter-Dirac-valley coupling, which drives band gap collapse and subsequent topological number inversion. This opens a route to engineer topological transport and
quantum anomalous
Hall effects via strain engineering of moiré
heterostructures.
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Soft Condensed Matter
Non-Monotonic Dynamical Correlations Across The Glass Crossover
Corentin C. L. Laudicina, Ilian Pihlajamaa, Liesbeth M. C. Janssen et al. (+2 more)
The dramatic slowing down of structural relaxation in supercooled
liquids is accompanied by the emergence of dynamic heterogeneity. A monotonically increasing dynamical correlation length, measured at the $\alpha$-timescale, is one of the remarkable features of this phenomenon. Here we show that this picture is incomplete: the dynamical correlation length measured in the $\beta$-relaxation regime exhibits a striking non-monotonic temperature dependence, reaching a maximum near the mode-coupling crossover temperature $T_c$ and decreasing upon further cooling, even as local dynamical fluctuations continue to intensify. This behavior suggests a crossover from spatially extended, maximally cooperative motion near $T_c$ to increasingly compact and localized relaxation events below it. We demonstrate that this
evolution is quantitatively captured by
stochastic beta-relaxation theory, an extension of mode-coupling theory beyond mean-field that explicitly predicts an avoided dynamical transition in finite dimensions. Our results provide the first direct spatial evidence in favor of the avoided-transition picture of the mode-coupling crossover, and establish the peak of the $\beta$-regime correlation length as a robust indicator of the mode-coupling crossover.
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All authors Corentin C. L. Laudicina, Ilian Pihlajamaa, Liesbeth M. C. Janssen, Thomas Voigtmann, Tommaso Rizzo