Strongly Correlated Electrons
Anisotropic vacancy-induced magnetization textures in altermagnets
Ruben Burkard, Mathias S. Scheurer and Urban F. P. Seifert
We study
magnetic textures induced by vacancies in altermagnets using microscopic simulations and low-energy field theory. We show that a vacancy generically produces a real-space anisotropic distortion of the
magnetic order, whose structure encodes the
symmetry of the underlying altermagnetic state. This
impurity response offers a direct route to detecting altermagnetic order with locally resolved probes. We demonstrate this for both classical altermagnets, where vacancies generate anisotropic magnetization textures in a transverse
magnetic field, and
quantum models, where fluctuations induce longitudinal power-law decaying
magnetic distortions even at zero field.
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Strongly Correlated Electrons · Cross-listed from hep-th
Chiral Tube Algebras I: Topological Defect Lines, Twisted Modules, and Finite Gauging
Nathan Benjamin, Ho Tat Lam and Conghuan Luo
Chiral algebras and topological defect lines (TDLs) represent two complementary notions of
symmetry in 2d conformal field theories. In this paper, we introduce
chiral tube
algebras to unify and extend these two notions.
Chiral tube
algebras generalize
chiral algebras in two ways. First, they extend the action of
chiral algebras beyond the local
Hilbert space to include defect
Hilbert spaces twisted by TDLs. Second, they allow for non-local
chiral currents attached by TDLs and thus can map between different defect
Hilbert spaces, analogous to the tube
algebras of TDLs. Since local
chiral currents can become non-local after finite gauging,
chiral tube
algebras provide a natural framework for describing the image of
chiral algebras under such gauging. We illustrate this framework through a variety of examples that generalize familiar
chiral algebras, including Kac-Moody
algebras, $\mathcal{W}$
algebras, superconformal
algebras, and their orbifolds/bosonizations. We construct their irreducible modules, which are isomorphic to twisted modules of the corresponding
chiral algebras, and use them to organize local and defect
Hilbert spaces. In a subsequent paper, we will study
chiral tube
algebras generated by non-local
chiral currents with fractional
spins, which have no counterparts in
chiral algebras.
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Statistical Mechanics
Seven- and eight-loop critical exponents of the three-dimensional Ising model
D. Shapoval, Yu. Honchar, B. Delamotte et al. (+2 more)
We determine the critical exponents $\eta$, $\nu$, and the correction-to-scaling exponent $\omega$ of the three-dimensional Ising universality class by resumming the recently computed seven- and eight-loop renormalization-group series in the $\epsilon=4-d$ expansion (O.~Schnetz, Phys. Rev. D 97, 085018 (2018); O.~Schnetz, Phys. Rev. D 107, 036002 (2023)). The resummation combines conformal mapping with a homographic transformation, while the resummation parameters are optimized according to two complementary criteria. This approach yields precise estimates of the critical exponents together with quantitative uncertainty estimates. We find that the error bar on $\eta$ decreases rapidly with increasing loop order, whereas this is the case neither for $\nu$ nor for $\omega$. Unexpectedly, although the estimated values are accurate in absolute terms, their slow convergence with the loop order leads to a slight but systematic tension with the conformal bootstrap estimates that are currently considered as the
benchmark. We discuss several possible origins of this behavior and its implications for high-order resummations of perturbative renormalization-group series.
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All authors D. Shapoval, Yu. Honchar, B. Delamotte, M. Dudka, Yu. Holovatch
Mesoscale and Nanoscale Physics · Cross-listed from hep-ph
Axion-Induced Casimir Interaction Between Graphene Plates
Ahmad Alachkar, Philippe Brax and Pierre Brun
Axion dark matter may induce observable electromagnetic effects in resonant cavity systems and potentially lead to modifications of the Casimir interaction. In this context,
graphene represents an attractive platform owing to its tunable electromagnetic properties, and the fact that its electromagnetic response can be modelled microscopically from first principles within
quantum field theory. The electromagnetic response induced by
axion dark matter is investigated in a planar cavity consisting of parallel
graphene interfaces in the presence of a homogeneous external
magnetic field, incorporating finite temperature, chemical potential and dissipation through the
graphene conductivity. Closed analytical expressions are obtained for the induced electric field and the resulting pressure. The pressure exhibits resonant enhancement at a series of plate separations satisfying $d_n=(2\pi n-\phi(r))/m_a$, where $m_a$ is the
axion mass and the phase $\phi(r)$ is determined by the reflection coefficient $r$, which depends on the
graphene conductivity evaluated at $\omega=m_a$. The resonant structure is strongly influenced by the
graphene chemical potential and damping parameter. In particular, increased doping, for example via a gate voltage, sharpens the resonances and amplifies the
axion-induced signal. By comparing the resonantly enhanced signal with the conventional Casimir background, the parametric regimes in which the effect could become experimentally relevant are identified, with the strongest sensitivity obtained for highly doped low-dissipation
graphene configurations operated near resonance. These results demonstrate that
graphene-based Casimir-type configurations may provide a sensitive framework for probing
axion-induced electromagnetic phenomena and highlight the interplay between
axion electrodynamics, cavity resonances, and material properties in low-dimensional systems.
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Materials Science
Second-harmonic signal in electric-field-modulated EPR spectra of Fe3 spin triangles
Jason S. R. McCoombs, Jorge I. Hilari, Jérôme Robert et al. (+4 more)
We present electric-field-modulated electron paramagnetic resonance (EFM-EPR) measurements on centrosymmetric single
crystals of the molecular
spin triangle $\mathrm{[{Fe_3}O({O_2}CPh){_6}(py){_3}]ClO{_4}{\cdot}py}$ ($\bf{Fe_3}$). We provide the first observation of second harmonic EFM-EPR signal in polynuclear
magnetic molecules. This signal is simulated and explained in terms of an electric-field induced modulation of the isotropic exchange in the molecule, and of their
symmetry lowering resulting from a Jahn-Teller effect. Additionally, an unexpected first harmonic EFM-EPR signal is observed. Various plausible
symmetry-breaking mechanisms are discussed in an attempt to explain this feature, whose observation is unexpected in a nominally centrosymmetric
crystal.
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All authors Jason S. R. McCoombs, Jorge I. Hilari, Jérôme Robert, Balwant Singh Chauhan, Ratnamala Chatterjee, Filippo Troiani, Athanassios K. Boudalis
Mesoscale and Nanoscale Physics
Non-Hermitian Edge State Endocytosis
Si-Yu Yuan, Wen-Tan Xue and Ching Hua Lee
An isolated edge state observed in a finite open chain is usually expected to survive the thermodynamic limit (TDL), with a localization mechanism distinct from non-Hermitian skin accumulation, which localizes the entire bulk continuum. We show that scale-sensitive non-Hermitian systems can generically admit a different fate: as we scale up the system size, a detached edge-localized eigenstate can remain sharply visible over a broad window until a critical scale is reached, where it forms an ephemeral bound state in the continuum (BIC) of the open-boundary bulk before being absorbed (entocytosed) at even larger system sizes. We call this phenomenon edge state endocytosis. Its mechanism is fundamentally traced to the Widom expansion of the open-chain characteristic determinant (energy dispersion equation) into contributions corresponding to admissible non-Bloch mode subsets. Each subset contribution factorizes into a boundary-projected Green's function (proj-GF) determinant, which encodes
lattice truncation, and a subset-resolved bulk propagation factor, which encodes the system size dependence. We uncover the fundamental distinction: TDL edge states are zeros of the leading-subset proj-GF determinant, whereas endocytosed states are a hitherto-ignored class of hidden proj-GF zeros from subleading subsets that control the spectrum at finite sizes. Due to its fundamental mathematical origin, the endocytosis mechanism is completely platform-independent, occurring generically without fine-tuning when isolated edge states, topological or otherwise, are subject to non-Hermitian couplings that generate the requisite non-locality. Our new framework quantitatively predicts the endocytosis scale and sheds light on how its intricate competitive mechanism can be revealed through experimentally relevant Green's functions.
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Materials Science
Decoding magnetic texture
Michael P. Path, Jeffrey McCord and Michael Vogel
In magnetically ordered materials,
magnetic field and temperature variations modify the
magnetic texture through their coupling to the local energy landscape, imprinting distinct fingerprints in the resulting
magnetic domain patterns. Retrieving these conditions from the pattern remains challenging, as
stochastic nucleation and hysteresis produce a nonlinear, multivariate, and ambiguous relationship between
magnetic domain morphology and external stimuli. To decode these fingerprints, we designed a controlled magneto-optical inference experiment that reconstructs
magnetic field, temperature, and
magnetic history from a single fine-scale, high-contrast, pixel-resolved optical polarization map of feature-rich
magnetic domain textures in a bismuth-substituted yttrium iron garnet film. Deep convolutional neural networks are complemented by feature-based neural-network inference using hand-crafted, physically interpretable descriptors of measured magneto-optical image data, linking the decoded information to material-dependent features and exploring their contributions. Together, these results establish
magnetic texture as a high-fidelity record of external conditions enabling accurate single image multiparametric sensing and paving the way for data-driven explorations of complex
magnetic states. Uncovering the physically interpretable features that encode this record sheds new light on the physics of
magnetic domain formation.
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Strongly Correlated Electrons
Multistage development of short-range spin correlations and weak magnetic order in the two coupled trillium lattices of K2Fe2(MoO4)(PO4)2
J. Khatua, Sritharan Krishnamoorthi, Changhyun Koo et al. (+11 more)
Trillium
lattices, where
magnetic ions form a
chiral network of corner-sharing triangles, offer a three-dimensional
magnetic framework that can host fragile classical
spin-
liquid states. Herein, we report on the magnetization, specific heat, electron
spin resonance (ESR), and
muon spin relaxation ($\mu$SR) of K$_{2}$Fe$_{2}$(MoO$_{4}$)(PO$_{4}$)$_{2}$ single
crystals. Magnetization measurements reveal strong
antiferromagnetic interactions coexisting with weak
magnetic order at $T_{\rm N} = 5.2$~K, as evidenced by a $\lambda$-like anomaly observed in the
magnetic susceptibility, a critical enhancement of the
muon spin relaxation rate and the wipeout of the ESR signal as the temperature approaches $T_{\rm N}$. Above $T_{\rm N}$, two distinct developments of short-range
spin correlations are identified at $T_{\rm H} = 34$~K and $T_{\rm L} = 10$~K, supported by
magnetic specific heat anomalies and the temperature dependence of the ESR linewidth and $g$-factor. Upon cooling below $T_{\rm N}$, an anomaly appears at $T^{*} = 3.2$~K in thermodynamic observables and the
muon spin relaxation rate, indicative of
spin reorientation driven by residual interactions. Despite the presence of
magnetic order, $\mu$SR experiments reveal dynamically fluctuating
spins persisting even in the ordered state. Moreover, the suppression of $T_{\rm N}$ under applied
magnetic fields ($\mu_{0}H \geq 2$~T) suggests that K$_{2}$Fe$_{2}$(MoO$_{4}$)(PO$_{4}$)$_{2}$ constitutes a promising candidate for exploring field-induced
spin-
liquid behavior in three-dimensionally coupled trillium
lattices.
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All authors J. Khatua, Sritharan Krishnamoorthi, Changhyun Koo, Gyungbin Ban, Taeyun Kim, Yugo Oshima, Marc Uhlarz, John Wilkinson, Peter J. Baker, Kyeong Jun Lee, Mani Shankar, Seo Hyoung Chang, R. Sankar, Kwang-Yong Choi
Strongly Correlated Electrons
Wavelength-resolved small-angle neutron spectroscopy of spin waves in MnSi under pressure
E. V. Altynbaev, D. O. Skanchenko, Z. Xie et al. (+3 more)
We report wavelength-resolved
spin-wave small-angle
neutron scattering (SWSANS) on the time-of-flight SANS instrument BL01 at the China Spallation
Neutron Source and extend the method to pressure-
cell measurements of MnSi. MnSi is used as a
benchmark B20 helimagnet because its helimagnetic order and
spin-wave stiffness are well characterized at ambient pressure. In a fixed
magnetic field, the time-of-flight measurement provides a spectrum of
neutron wavelengths. For each detector branch $s=\pm1$, the intensity profile is recentered relative to the wavelength-dependent Bragg angle $\theta_B (\lambda) = k_s \lambda / 2\pi$, and the cutoff angle $\theta_C (\lambda)$ is extracted in the local branch coordinate. The cutoff-derived
spin-wave stiffness $A$ is obtained from a linear fit of $\theta_C^2$ as a function of $\lambda^2$. Ambient-pressure measurements reproduce the known stiffness scale of MnSi. Structural SANS at ambient pressure and at nominal 5 and 11 kbar verifies the
magnetic state and provides an internal pressure-state check for the pressure-
cell measurements. At nominal 11 kbar, within the present cutoff model, the cutoff-derived stiffness is substantially reduced, whereas the structural field scale $H_{C2}$ remains high. This contrast shows that $A$ cannot be inferred from static structural parameters alone under pressure. To our knowledge, these measurements constitute the first SWSANS implementation on a pulsed
neutron source and the first SWSANS determination of
spin-wave stiffness under pressure. The experiment also shows that reliable high-pressure SWSANS on a pulsed source requires high source brilliance, stable wavelength-dependent normalization, and sufficient statistics in each wavelength window.
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All authors E. V. Altynbaev, D. O. Skanchenko, Z. Xie, Y. Ke, Y. Bao, A. V. Tsvyashchenko
Soft Condensed Matter
Ordering and Defect Dynamics in Passive and Active Nematopolars
Fabio Aprile, Massimiliano Semeraro and Giuseppe Gonnella
The coexistence of polar and nematic interactions, observed in a broad range of biological and synthetic active systems, gives rise to a rich phenomenology that continues to challenge our theoretical understanding of non-
equilibrium collective behaviour. In this paper, we numerically investigate phase ordering and defect dynamics in a newly introduced minimal single-field model for dry nematopolar systems, where competing polar and nematic contributions enter the free energy, and activity is implemented through self-advection. At optimal balance, the system develops depolarization strings connecting half-integer defects and separating domains with opposite polarization, together with closed depolarization loops. We first characterize the elementary relaxation mechanisms of defect pairs and loops, showing that the interplay between polar and nematic
alignment gives rise to non-monotonic string-mediated interactions, finite
equilibrium separations and distinct loop-collapse pathways. Large-scale simulations from disordered states instead show dynamic scaling with a characteristic length growing as $\sim(t/\ln t)^{1/2}$, consistent with coarsening in systems with non-conserved order parameters and point-like defects. Upon introducing self-advection, sufficiently strong activity leads to the coexistence of positive integer and negative half-integer defects, which we term motility-induced charge
symmetry breaking, and to saturation of the characteristic length scales, ultimately resulting in arrested coarsening. Overall, our results provide a simple unified framework for understanding the ordering and defect dynamics in biological and synthetic nematopolar systems.
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Statistical Mechanics
Feller diffusion in an interval: Inhomogeneous fluctuation-induced asymmetric escape
Prashanta Bauri and Debasish Mondal
We present an inhomogeneous fluctuation-induced asymmetric escape event of a Feller
diffusion confined to a finite interval with two competing absorbing boundaries. The dynamics correspond to an overdamped Brownian motion in a shifted harmonic potential with state-dependent diffusivity. We set two exit points (equal potential energies), equidistant from the potential minima: an extinction site near the origin and an outbreak point. The multiplicative fluctuations are suppressed near the extinction boundary, biasing trajectories toward the outbreak state. The mean exit time exhibits a non-monotonic dependence on the initial condition and the drift-to-noise strength ratio, attaining a maximum when the particle is initialized toward the extinction (low-noise) site. The outbreak possibility is more likely even if the process started with a small initial bias towards the low-noise boundary. The spatial location of the lowest coefficient of variation (CV) is nicely corroborated by the maximum exit time, which is the hallmark of a
stochastic escape from an interval. The fluctuation in escape time is found to dominate its mean as a non-trivial function of the drift-to-noise strength and the initial spatial bias. The observed asymmetries in escape also shape the speed-accuracy trade-off in
stochastic decision-making events.
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Materials Science · Cross-listed from physics.comp-ph
Semilocal exchange functionals from the exact-exchange condition for the hydrogen atom: Hydrogenic exactness and recovery of Rydberg-like bound states
Fumihiro Imoto
In semilocal density functionals the exchange potential decays too rapidly outside atoms and molecules and lacks the correct $-1/r$ tail; as a consequence, functionals from PBE to modern meta-GGAs such as SCAN support no bound Rydberg-like state of an atom. We revisit the gradient-corrected exchange functional that Gill and Pople (GP93) constructed to reproduce the exact exchange potential of the hydrogen atom, solve their equation as an inverse problem, and use the resulting enhancement factor – the GP93 factor – as a tail-generating ingredient of a switched semilocal functional. The GP93 factor is exact on the hydrogen $1s$ density and, by uniform coordinate scaling, on hydrogenic $1s$ ions, where it yields the
eigenvalue $-Z^2/2$ exactly (hydrogenic exactness). Its large-gradient growth has the hydrogen-exact form $O[s(\ln s)^{2/3}]$, distinct from the $s\ln s$ form of Armiento and Kümmel. The factor is combined with a kinetic-energy-density indicator so that its divergent branch acts only in one-electron-like regions; the GP93 ingredient is nonempirical, while a few switching parameters are calibrated to balance tail recovery against self-consistent-field stability. The resulting functional produces Rydberg-like series of bound virtual Kohn–Sham states in systems whose outermost shell is a one-electron-like $s$ shell – all-electron H and He, and Li, Na, and K with large-core pseudopotentials – and moves the highest-occupied
eigenvalue toward the experimental ionization energy. For $p$-shell atoms (Ne, Ar) the switch closes, so the domain of applicability is fixed by design. Fixed-density tests indicate that a reduced-
Laplacian switch distinguishes atomic tails from covalent bond centers, and that a density-only kinetic-energy functional renders the entire switch orbital-independent, so that no generalized Kohn–Sham solver is required.
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Materials Science
Are Machine Learning Interatomic Potentials Truly Practical? A Benchmark of 23 Mainstream Models
Hanwen Kang, Tenglong Lu, Sheng Meng et al. (+1 more)
Most MLIP
benchmarks reward static accuracy while ignoring inference efficiency and hardware scalability – driving model bloat with unclear real-world value. We
benchmark 23 mainstream open-source MLIPs on a low-cost NVIDIA DGX Spark (128 GB native
memory, capped at 80 GB to mimic ordinary lab hardware), using a fixed 192-atom system under a unified ASE-based pipeline. We evaluate three dimensions: predictive accuracy, MD simulation throughput, and atomic scalability. Our results expose a sharp accuracy-efficiency trade-off: large SOTA models deliver only 3-5 meV/atom more accuracy than lightweight ones, but lose orders of magnitude in throughput – in the worst case, becoming only marginally faster than DFT itself. Lightweight MLIPs, by contrast, sit on the Pareto frontier and run on modest hardware. The lesson is that single-dimensional
benchmarks mislead the field, and that future MLIP development should value efficiency and scalability alongside accuracy.
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All authors Hanwen Kang, Tenglong Lu, Sheng Meng, Miao Liu
Soft Condensed Matter
Time-state superposition in non-equilibrium fluidized granular matter
Marlo Kunzner, W. Till Kranz, Matthias Sperl et al. (+1 more)
Despite being intrinsically athermal and strongly driven, granular materials can exhibit remarkably glass-like dynamics. Whether their rheology can be described by the same scaling concepts remains an open question. Here, we investigate the linear viscoelastic response of an air-fluidized granular bed using small-amplitude oscillatory shear over a broad range of fluidization states. We show that the frequency-dependent spectra collapse onto a single master curve when shifted by a state-dependent relaxation time, establishing a time-state superposition principle analogous to time-temperature superposition in molecular glasses. The master curve spans more than five decades in relaxation time and is quantitatively described by a Cole-Davidson relaxation spectrum. By comparison with continuous shear measurements, we identify tribocharging as the origin of history-dependent deviations from universal scaling. Our results demonstrate that fluidization primarily rescales a single structural relaxation time while preserving the underlying relaxation spectrum, establishing a direct connection between the rheology of driven granular matter and molecular glass-forming
liquids.
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All authors Marlo Kunzner, W. Till Kranz, Matthias Sperl, Jan Philipp Gabriel
Other Condensed Matter
Thermal-response Functions and the Peierls-Boltzmann Equation for Second Sound and Phonon Hydrodynamics in Graphene
Antonio Martinez-Margolles and Patrick K. Schelling
We connect expressions for
phonon phase-space distribution functions to microscopic physics of the
evolution of heat waves. The role of interference effects that arise as a result of a periodic heating source typically encountered in transient thermal grating (TTG) experiments is then explored. The distribution functions are evaluated as solutions to the Peierls-Boltzmann equation (PBE) in the relaxation-time approximation (RTA). Starting from the PBE, we next develop thermal response functions. The response functions are computed using data from density-functional theory (DFT) calculations. Using this approach, it is shown how solutions to the PBE can be related to the propagation of second
phonons as elementary excitations, and within this perspective the necessary conditions for the propagation and observation of second sound is elucidated. The approach developed therefore shows how PBE theory for
phonon hydrodynamics and second sound can be modified to properly describe interference and
phonon decoherence effects that are likely important at shorter length scales. Finally, we then discuss how many-body theory can be extended to include coupled scattering channels and hence provide a quantitative theory beyond the RTA.
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Materials Science
Acoustic-phonon-driven spin-lattice relaxation of the hBN boron vacancy in the sub-THz regime
Priyo Adhikary and Pramey Upadhyaya
The negatively charged boron vacancy center in hexagonal boron nitride is a premier candidate for
quantum sensing, yet its performance is critically limited by longitudinal
spin-
lattice relaxation time ($T_1$). A microscopic understanding of
spin relaxation in the high
magnetic field regime remains elusive, as the relevant Zeeman transitions lie far below the optical
phonon energies typically invoked to describe the relaxation process. Here, we apply an ab initio acoustic mode
spin-
phonon relaxation theory to this problem and quantitatively reproduce the experimental
magnetic field and temperature dependence of $T_1$ without empirical fitting parameters. We demonstrate that the relaxation dynamics are driven by a direct one-
phonon emission and absorption process resonant with the Zeeman splitting. Furthermore, we identify the out-of-plane flexural
phonon branch which is unique to two-dimensional hosts, as the primary source of decoherence, creating a distinct low-energy spectral function that facilitates
spin relaxation. Our results provide a microscopic interpretation of the experimentally observed non-monotonic field and temperature dependence in two-dimensional
quantum defect centers.
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Strongly Correlated Electrons
Lattice dynamics and structural correlations in antiferromagnet SrLaCoNbO$_6$ double perovskite
Ajay Kumar, Clemens Ulrich and Rajendra S. Dhaka
We report a detailed temperature-dependent Raman spectroscopy and Co $K$-edge extended x-ray absorption fine structure (EXAFS) study of the insulating
antiferromagnetic double perovskite SrLaCoNbO$_6$. Interestingly, pronounced changes in the
phonon frequencies, linewidths, and intensities are observed around 60~K, well above the long-range
antiferromagnetic ordering temperature, $T_{\rm N} \approx 15$~K. These anomalies indicate a modification of the
lattice dynamics that may involve local structural distortions, short-range
magnetic correlations, or an interplay between them. Additional changes in both high- and low-energy Raman modes are detected near 160–180~K via variations in
phonon intensities and linewidths, together with changes in the Fano asymmetry of selected low-energy modes. The asymmetric line shapes of these modes are well described phenomenologically by Fano profiles and indicate coupling of the discrete
phonons to an underlying continuum, whose possible microscopic origins are discussed. Moreover, the EXAFS analysis reveals correlated changes in bond distances and Debye–Waller factors around the Co ions near 60~K and 160~K, indicating subtle local structural distortions at temperatures corresponding to the Raman anomalies. The combined Raman and EXAFS results therefore demonstrate a close correlation between anomalous
lattice dynamics and local structural
evolution in SrLaCoNbO$_6$.
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Materials Science
MLIP Studio: An Open Platform for Interactive Benchmarking and Atomistic Simulations Using Machine Learning Interatomic Potentials
Manas Sharma, Sudeep Punnathanam and Ananth Govind Rajan
Universal machine learning interatomic potentials (MLIPs) are foundation AI models transforming atomistic simulations, but their practical use remains hindered by fragmented software ecosystems, dependency conflicts, and the lack of accessible benchmarking tools. These models approach first-principles density functional theory (DFT) accuracy at a fraction of the computational cost. We introduce MLIP Studio (available at https://mlipstudio.iisc.ac.in), an open and free platform that brings more than 60 universal MLIPs into a unified interactive interface for molecules and materials. The platform enables end-to-end MLIP-driven workflows, including property prediction, geometry optimization, vibrational and equation-of-state analysis,
spin-state determination, custom model deployment, and high-throughput benchmarking against reference data. Automated parity plots and sortable error tables facilitate rapid identification of element-wise outliers and problematic data points. We demonstrate that MLIP-based pre-optimization can reduce subsequent DFT optimization effort by ~33$\times$. Additionally, the application enables benchmarking of computational performance. Through a comprehensive case study involving the 2D
magnetic material CrCl$_3$ on a sapphire substrate, we show how cross-model comparisons of various properties and potential-energy landscapes can guide task-specific MLIP selection. Overall, MLIP Studio lowers the barrier to the reliable use of foundation models in end-to-end research workflows, benchmarking, and education in computational chemistry and materials science.
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Materials Science
Human and LLM Collaboration for Accelerated Materials Synthesis and Discovery
Gregory Bassen, Wyatt Bunstine, Sarah Okandey et al. (+7 more)
Although Large
Language Models (LLM) and Artificial Intelligence (AI) tools have enabled a rapid increase in the generation rate of predicted materials, the rate of new materials discovery has lagged behind. This is due to the challenges associated with designing a sequence of chemical reactions to predictably produce new materials, especially in new structure types. Here, we report a study of human and LLM generated recipes for the synthesis of known and new materials. The success of the recipes is determined through in-lab experimentation, and the results are passed back to the humans and LLMs in a closed-loop process to study the effects of their collaboration. The Ruddlesden-Popper homologous series was selected for all material candidates to provide a materials phase space that is simultaneously well studied and likely to host undiscovered materials. We find that humans (H) and LLM (L) have similar success rates: 83(8)% (H) and 75(9)% (L) [known materials, round one], 17(9)% (H) and 22(10)% (L) [unknown materials, round one], 79(8)% (H) and 71(9)% (L) [known materials, round two], and 22(7)% (H) and 14(6)% (L) [unknown materials, round two]. Through this collaborative human-LLM effort, we discovered Ba3PtO5, a material with a new structural prototype that constitutes the missing 1D member of the herein reported dimensionally tunable Rock-Salt Perovskite (RSP) homologous series of the form (AX)m(ABX3)p, of which the Ruddlesden-Popper series is a subset.
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All authors Gregory Bassen, Wyatt Bunstine, Sarah Okandey, Sarah Cheung, Elaine Flowers, Ritwik Bose, Joshua Hummel, Christopher D. Stiles, Maxime A. Siegler, Tyrel M. McQueen
Mesoscale and Nanoscale Physics
Geometric Interpretation of Sum Photon Blockade
Timur Khudaiberganov
We present a
geometric interpretation of the sum
photon blockade effect in multimode
quantum optical systems, such as
semiconductor microresonators. The blockade condition \(c^{(n)} \cdot v = 0\) reflects the orthogonality of the \(n\)-
photon amplitude vector to a target mode vector in an \(N\)-dimensional
Hilbert space, visualized as the confinement of the state to a hyperplane. A key result is the calculation of the maximum probability of the system remaining in the blockade subspace under the influence of decoherence processes (in particular, dephasing), which determines the practical feasibility and robustness of the effect. This approach extends to higher-order correlators \(g^{(2)}_\Sigma\) and cross-correlations, enabling the design of scalable
quantum devices. We introduce the concept of "dark-state typicality": as the number of modes \(M\) increases, the dark subspace annihilated by the collective mode operator asymptotically occupies a unit fraction of the \(n\)-
boson Hilbert space. This allows the transition from fragile, finely tuned mechanisms to macroscopically robust non-classical light in large multimode bosonic architectures. We consider continuum collective modes, hypotheses on correlation zeros and invariant
manifolds, as well as the relationship between blockade and
entanglement.
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Mesoscale and Nanoscale Physics
Unveiling the Spin-Valley Structure of Dipolar Exciton Ladders in R-stacked WSe$_2$/WS$_2$ Moiré Heterobilayers
Byeong Wook Cho, Tatyana V. Ivanova, Zhe Li et al. (+4 more)
Localized interlayer
excitons in moiré heterobilayers can form dipolar
exciton ladders, yet their internal
spin-valley structure remains unresolved. Here, we use helicity-resolved magneto-photoluminescence to identify the microscopic origin of the ladder in R-stacked WSe$_2$/WS$_2$ at charge neutrality and one-electron filling of the moiré
lattice. At charge neutrality, the first two emission peaks correspond to a
spin-triplet interlayer
exciton and a triplet-triplet two-
exciton state separated by 38 meV, reflecting the on-site dipolar interaction. The opposite Zeeman response of the apparent third rung of the ladder rules out its assignment as a
spin-conserving three-
exciton state and instead identifies it as a triplet-singlet two-
exciton configuration with a 22 meV offset set by the WS$_2$ conduction-band
spin splitting. At one-electron filling, the correlated electronic background gives rise to charged one- and two-
exciton states and intervalley/intravalley two-
exciton configurations, while reducing the effective
exciton-
exciton interaction. Our results establish a
spin-valley-resolved picture of dipolar
exciton ladders beyond simple occupation-number physics in moiré heterobilayers.
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All authors Byeong Wook Cho, Tatyana V. Ivanova, Zhe Li, Takashi Taniguchi, Kenji Watanabe, Brian D. Gerardot, Mauro Brotons-Gisbert
Materials Science
Monolithic GaN Systems Combining Non-Volatile Memory and Analog Computing via Area-Ratio-Engineered Ferroelectric AlScN Gate Stacks
Hyeong Jun Joo, Jong Min Park, Kieran Barrett-Snyder et al. (+2 more)
Gallium nitride (GaN) transistors have become the platform of choice for power electronics and
radio-frequency power amplifiers. To unlock capabilities beyond those of conventional GaN, integrating ferroelectric
heterostructure has been considered toward
memory, logic and reconfigurable systems. Here, we demonstrate ferroelectric GaN transistors employing an AlScN-based gate stack in which systematic engineering of the area-ratio (SMIS/SMFM) provides unified control over both
memory and analog functionality. Precise modulation of the intermediate electrode length yields a record
memory window of 27 V and a forward subthreshold swing of 27 mV/dec, driven by ferroelectric polarization reversal of a robust downward-polarization state pre-induced by two-dimensional electron gas. Low area-ratio devices (SMIS/SMFM = 1, 2) achieve 4-bit multi-level
cell operation and excellent spatial uniformity across a fabricated 4 x 4 array, benchmarking favorably against established silicon and
oxide ferroelectric architectures. High area-ratio devices (SMIS/SMFM = 4, 8) harness continuously tunable conductance states to demonstrate multi-state inverters and the first GaN-based ferroelectric frequency-to-voltage converter, delivering a linear frequency-voltage response across 0.5 - 500 Hz range with a conversion gain of 1.1 mV/Hz. This work establishes routes towards monolithically integrated GaN systems that combine non-volatile
memory and analog signal processing on a platform inherently suited to high-power and
radio-frequency applications.
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All authors Hyeong Jun Joo, Jong Min Park, Kieran Barrett-Snyder, Brendan Hanrahan, Geonwook Yoo
Superconductivity
Pressure-induced Structural Phase Transition, Metallization, and Superconductivity in layered metalloid dichalcogenide 1T-SiTe$_2$
Ying-Jie Zhang, Heng Xu, Zhe-Ning Xiang et al. (+3 more)
Layered transition-metal dichalcogenides (TMDs) have attracted considerable
attention as promising platforms for exploring emergent physics and potential device applications. In contrast, metalloid-based dichalcogenide counterparts remain largely underexplored. Here, we report the pressure-induced structural phase transition, metallization, and superconductivity in the layered metalloid dichalcogenide 1T-SiTe$_2$. At ambient pressure, 1T-SiTe$_2$ crystallizes in a trigonal
crystal structure (space group: $P\bar{3}m1$) and exhibits intrinsic semiconducting transport characteristics. Upon pressurization, in concomitant with the suppression of semiconducting behavior in resistance, superconductivity emerges at around 6.7 GPa. The superconducting transition temperature (T$_c$) rises continuously with increasing pressure and finally saturates at approximately 5.5 K for pressures above 30 GPa. During the compression, 1T-SiTe$_2$ experiences three structural phase transitions, and the phase transition pressures are highly consistent with the anomalous transport responses observed experimentally, indicating that the changes of transport behavior of 1T-SiTe$_2$ under pressure are structurally-driven. Our work extends TMD
superconductors into the realm of metalloid systems and provides a new platform for exploring novel physics in quasi two-dimensional materials without transition-metal elements.
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All authors Ying-Jie Zhang, Heng Xu, Zhe-Ning Xiang, Zong-Hui Wu, Qing Li, Hai-Hu Wen
Soft Condensed Matter · Cross-listed from physics.bio-ph
DNA handles bias force-dependent looping times
Wout Laeremans, Jef Hooyberghs and Wouter G. Ellenbroek
DNA loop formation is central to gene regulation, and its kinetics depend sensitively on mechanical tension. In both single-molecule experiments and biological settings, this tension is typically transmitted through flanking DNA segments rather than acting directly at the looping sites. Using molecular dynamics simulations of the wormlike chain model, we show that such flanking segments substantially enhance the force dependence of looping, with the effect saturating once their length reaches approximately one DNA persistence length and disappearing when the connection is made flexible. We develop an analytic theory in which the handles extend the effective looping coordinate. This extension is set by two quantities: an
equilibrium property of the construct that can be measured without force, and the force-dependent length over which a handle remembers the orientation of its binding site. The resulting theory quantitatively reproduces published optical-tweezer measurements, without adjustable parameters. Furthermore, we demonstrate that the longstanding discrepancy between theory and experiment does not originate from neglected DNA-specific elastic effects, but is explained by the indirect transmission of force through the handles, establishing it as the dominant missing ingredient in the theory of DNA looping under force.
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Mesoscale and Nanoscale Physics
Tunnel-rate controlled local heat distribution in mesoscopic circuits
Parvathy Gireesan, Umang Soni, Harikrishnan Sundaresan et al. (+2 more)
Solid-state
quantum technologies, including
qubits and
quantum metrology
circuits, demand milli-Kelvin operation to preserve fragile
quantum states from classical noise. While the negligible electron-
phonon coupling is the major impediment, reaching 50 mK electron temperature is further suffered by the high electrical resistance and sub-micron-scale dimensions of typical devices, limiting conventional heat dissipation. Though the
phonons are effectively frozen, thermoelectric techniques could offer a viable path for heat management.This work explores thermally driven electrical transport in a gated
quantum dot (QD) on a GaAs-AlGaAs two-dimensional electron gas (2DEG), to control heat flow between the source and drain reservoirs.By exploiting the QD's discrete energy spectrum and tuneable tunnel rates, a precise control over the polarity and magnitude of the resulting thermoelectric current is demonstrated. A temperature difference of 650 mK is maintained across the QD, a separation of 400 nm, by tuning the tunnel-rates. An experimental gate pulsing method is also introduced to directly measure the electron temperature differences across the QD, bypassing the need for any theoretical fits. The results presented here show that tuneable tunnel barriers can be used for local heat control, and could lead to advanced
quantum refrigerators that work efficiently in mesoscopic
circuits.
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All authors Parvathy Gireesan, Umang Soni, Harikrishnan Sundaresan, Giorgio Biasiol, Madhu Thalakulam
Statistical Mechanics
Olalla A. Castro-Alvaredo, Dávid Szász-Schagrin and Michele Mazzoni
We investigate the subsystem
entanglement asymmetry in random
quantum automaton ensembles, which are generated by permuting the basis states in the
Hilbert space and applying global phase shifts. We compute the ensemble average of the $U(1)$ subsystem asymmetry in different connectivity geometries, showing that the late-time limit of the ensemble associated to a 2-local
circuit geometry coincides with the all-to-all ensemble average. By focusing on different subsystem sizes, we demonstrate that, similarly to Haar-random
circuits, the system locally symmetrizes. However, in sharp contrast to the Haar-random setting, the scale at which symmetrization happens depends on the initial state, a phenomenon we associate with the interplay of conservation of the participation
entropy and the uniform exploration of charge sectors. Additionally, we connect the growth of the subsystem asymmetry to the subsystem coherence and show that their growth is characterized by the same symmetrization scale.
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Quantum Gases · Cross-listed from quant-ph
Variational Learning with Sparse Long-range Entangling Gates
Helene M. Lösl, Aydin Deger and Andrew J. Daley
The performance of variational
quantum algorithms depends in general on the structure of the parametrized
quantum circuit, but the most common ansätze are typically based on local couplings. Motivated by the extended connectivity available with neutral atoms and trapped ions, we examine when structured long-range connectivity provides a useful resource, focusing on sparse power-of-two (PWR2) coupling graphs. Using dynamical Lie-
algebra analysis, approximate
unitary-design diagnostics, and finite-depth measures of expressibility and
entanglement, we examine how these geometries enlarge the accessible operator space. This enlarged space alone is not sufficient to ensure trainability of the parameterized
circuit for given target problems, and we explore performance across example problems with and without long-range coupling, identifying where sparse coupling graphs are or are not likely to provide an advantage. We also introduce a variational scheme that maps hierarchical long-range
Hamiltonians to geometrically local ones that can be optimized with short-range
circuits. Together, these results identify
circuit geometry and
qubit reconfigurability as task-dependent resources for variational
algorithms, relevant to ongoing developments in
quantum hardware with long-range connectivity.
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Strongly Correlated Electrons
Strain-tunable charge localization coupled to complex magnetic orders in EuAl$_4$
M. Baumgartner, Xunyang Hong, Tianren Wang et al. (+19 more)
Charge localization is particularly interesting when coupled to
antiferromagnetic spin structures. Coupled
spin-charge orders are well established in elemental chromium and correlated
oxide superconductors, yet the interplay between charge order and more complex
magnetic textures – such as skyrmion
lattices and
chiral spin structures – remains largely unexplored. Here we report a comprehensive study of how charge localization couples to the unusually rich sequence of
magnetic phases in EuAl$_4$. Using x-ray diffraction under applied
magnetic field and uniaxial pressure, we demonstrate a direct coupling between the charge and
spin order parameters. In the absence of external stimuli, charge localization is markedly enhanced upon entering the magnetically ordered phases. Strikingly, this effect is highly susceptible to strain: uniaxial pressure applied along the charge-order propagation direction further enhances localization, whereas pressure applied perpendicular to it weakens it. Application of
magnetic field reveals both competitive and possible collaborative interactions between
spin and charge ordering.This flexible coupling between
spin and charge ordering opens a new route to designing
symmetry-breaking states.
Chiral charge order may for example be patterned from
spin structures with that
symmetry.
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All authors M. Baumgartner, Xunyang Hong, Tianren Wang, Fazhi Yang, Yuetong Wu, Junzhang Ma, Tian Shang, J. Oppliger, J. Küspert, M. Hücker, O. Ivashko, F. Igoa Saldaña, M. v. Zimmermann, S. Pyon, K. Kudo, M. Nohara, P. Sačer, A. Akrap, N. Barišić, M. Novak, Qisi Wang, J. Chang
Mesoscale and Nanoscale Physics · Cross-listed from quant-ph
Spin Textures and Eigenstate Evolution of Isospectrally Patterned Lattices
Peter Schmelcher
Isospectrally patterned
lattices exhibit a composite band structure with a tunable ratio of localized versus delocalized eigenstates that is controlled by the underlying phase gradient. We show that the
lattice Hamiltonian can be interpreted as that of a single
spin exposed to a rotating
magnetic field which is allowed to hop with a
spin-flip across the
lattice. In the low- and high-energy part of the band the localized states show an envelope of oscillatory character separated by quasi-nodes.
Spin peaks occur at the locations of these quasi-nodes and provide a unique
spin texture to the eigenstates which becomes increasingly complex with increasing degree of excitation. The crossover from localization to delocalization and vice versa leaves its fingerprints in the
Fourier spectrum of the eigenstates: the original bimodal frequency distribution widens with increasing degree of excitation, moves across the spectral window and finally culminates in an extremely narrow frequency peak. In the course of this
evolution the
spin texture undergoes a rearrangement transition involving different characteristic (ir)regular patterns which we quantify by considering the total variation of the local
spin fluctuations. Our results demonstrate the variety of the spectral properties of isospectrally patterned
lattices which holds great prospect in particular when considering higher
lattice or
cell dimensions.
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Strongly Correlated Electrons
Crossover and Changeover in Spin-1 Kitaev-$\Gamma$ Chain with Uniaxial Single-ion Anisotropy
Qiang Luo, Shijie Hu, Wang Yang et al. (+4 more)
Recent advances in bond-directional
spin chains have revealed extensive emergent phenomena and unconventional criticality. Here we investigate the
spin-1 Kitaev-$\Gamma$ chain with uniaxial single-ion anisotropy (SIA) using large-scale density-
matrix renormalization group calculations and bosonization analysis. Tuning the SIA strength reveals a crossover from the Kitaev phase to the large-$D$ phase, evidenced by the excitation gap changing from quadratic to linear, the coexistence and smooth
evolution of
spin-nematic and string order parameters, and the suppression of the double-peak specific heat. For negative SIA, we uncover a changeover from a first-order transition to a continuous one between the dimerized and Haldane phases. The continuous transition belongs to the \textrm{SU(2)$_2$} Wess-Zumino-Witten universality class with central charge $c=3/2$, a rare instance in a system without continuous
symmetry. Our results establish the Kitaev-$\Gamma$ chain as a minimal platform for controlling crossover and changeover phenomena.
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All authors Qiang Luo, Shijie Hu, Wang Yang, Yuhai Liu, Jinbin Li, Jize Zhao, Xiaoqun Wang