Materials Science
Cold source field-effect transistor with type-III band-aligned HfS$_2$/WTe$_2$ heterostructure
Shujin Guo, Qing Shi, Deping Guo et al. (+4 more)
The cold source field-effect transistor (CSFET) is promising for reducing power dissipation in integrated
circuits by engineering the density of states at the injecting source. Existing CSFET designs utilizing Dirac-source metals or p-Metal-n stacks are challenged by Schottky barriers at the metal-
semiconductor interface. In this work, a 2D WTe$_2$/HfS$_2$ heterojunction with type-III band
alignment is proposed to be an excellent design of cold source and CSFET. The architecture has a high band-to-band transport mechanism by removing the detrimental Schottky barrier issues. Importantly, the proposed CSFET has the same channel barrier modulation principle as conventional MOSFET to enable a high on-state current. Using first-principles-based
quantum transport modeling, we predict a very high $I_{\rm on}$/$I_{\rm off}$ ratio at $\sim$ 10$^{10}$, a low subthreshold swing below the thermal limit for a wide range of gate voltages, reaching as small as 41.3 mV/dec, at low source-drain bias $V_{DS}=0.3$ $\rm V$. These findings establish a design principles for next-generation low-power nanoelectronic switches leveraging 2D van der Waals
heterostructures.
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All authors Shujin Guo, Qing Shi, Deping Guo, Fei Liu, Xianghua Kong, Yonghong Zhao, Hong Guo
Statistical Mechanics
Quantum Many-Body Mpemba Effect through Ruelle-Pollicott Resonances
Shion Yamashika and Ryusuke Hamazaki
Relaxation towards
equilibrium is often assumed to be slower when a system starts farther from
equilibrium, but this intuition fails in the Mpemba effect. Recent advances in controllable
quantum platforms have enabled the exploration of its
quantum analogue, the
quantum Mpemba effect (QME), yet its microscopic origin remains largely unclear. Here we provide a general framework for understanding the QME in closed
quantum many-body chaotic systems by reformulating the equilibration process of local subsystems in terms of Ruelle-Pollicott (RP) resonances. We show that suppressing the initial-state overlap with the dominant RP resonant mode accelerates subsystem equilibration and thereby yields the QME. We further uncover that a novel type of strong QME can occur via complete translation-
symmetry breaking of initial states. We substantiate our predictions using the prototypical kicked Ising chain and a
quantum automaton
circuit. These findings cast the QME in closed many-body systems into a unified framework with open-system analogues and provide experimentally accessible signatures on state-of-the-art
quantum platforms.
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Materials Science
Phase Separation in Heritage Objects Made of Plasticised PVC: the Case of Joseph Beuys Multiples
Marwa Saad, Sonia Bujok, Aurora Cairoli et al. (+9 more)
This work addresses the advanced degradation of plasticised PVC boards, which constitute Joseph Beuys multiples Phosphorus-Cross Sled, focusing on the mechanisms responsible for the extensive exudation of a viscous
liquid. A multi-analytical approach combining chromatographic, spectroscopic, microscopic, and mechanical techniques was employed to characterise both the exuded surface layer and the
polymer bulk, and to evaluate the consequences of degradation for long-term mechanical behaviour. The experimental results are supported by density functional theory simulations, which indicate a thermodynamic driving force for plasticiser migration towards the PVC surface and its tendency to self-associate. These molecular-level insights provide a mechanistic explanation for the observed migration and exudation phenomena. Overall, the study outlines a coherent deterioration pathway for exudate-covered plasticised PVC. The application of NMR spectroscopy proved to be an efficient method for studying accelerated migration of the plasticiser in PVC, opening the path to the development of non-destructive, in situ preventive conservation tools, supporting the early identification of PVC artefacts or parts of a collection that are at risk of severe phase separation.
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All authors Marwa Saad, Sonia Bujok, Aurora Cairoli, Karol Górecki, Marek Bucki, Dorota Duraczyńska, Dominika Pawcenis, Dominika Anioł, Kosma Szutkowski, Artur Michalak, Krzysztof Kruczała, Łukasz Bratasz
Superconductivity
Theoretical proposal of superconductivity in hole-doped reduced bilayer nickelate La3Ni2O6: a manifestation of orbital-space bilayer model with incipient bands
Shu Kamiyama, Reo Kohno, Yuto Hoshi et al. (+4 more)
A correspondence exists between the multi-orbital Hubbard model and the
bilayer Hubbard model, in which superconductivity is optimized in an incipient-band regime in both cases. In the multi-orbital system, the orbital level offset $\Delta E$ plays a role analogous to the interlayer hopping in
bilayer systems, and superconductivity is enhanced for large $\Delta E$. We refer to such a multi-orbital model as an orbital-space
bilayer model (OSBM). In this study, we theoretically propose that a reduced
bilayer nickelate La$_3$Ni$_2$O$_6$ can be a candidate for a
superconductor described by OSBM when an appropriate amount of holes is doped. By constructing a tight-binding model based on first-principles calculations, a large $\Delta E$ between the Ni $d_{x^2-y^2}$ and the other $d$ orbitals is obtained due to the absence of outer apical oxygens. Furthermore, our fluctuation exchange approximation calculations indicate the emergence of $s\pm$-wave superconductivity driven by interorbital interactions in an incipient-band situation, where the superconducting gap function changes its sign between the $d_{x^2-y^2}$ and other $d$ orbital bands. We also investigate the energetic and dynamical stability of the
crystal structure under atomic substitution and pressure. Although La$_3$Ni$_2$O$_7$ and La$_3$Ni$_2$O$_6$ share a similar chemical formula, our study shows that an entirely different pairing mechanism can take place in the latter.
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All authors Shu Kamiyama, Reo Kohno, Yuto Hoshi, Kensei Ushio, Daiki Nakaoka, Hirofumi Sakakibara, Kazuhiko Kuroki
Mesoscale and Nanoscale Physics · Cross-listed from physics.chem-ph
ChemFit: A framework for automated high-dimensional model parameter optimization
Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara et al. (+4 more)
The parameterization of simulation-based models is a central yet laborious task in computational chemistry and physics, often driven by human intuition and manual iteration. Automating this task necessitates the definition of suitable objective functions, which tend to be expensive to evaluate, noisy, non-differentiable, or composed of heterogeneous contributions originating from separate sets of simulations. Gradient-free and black-box optimization
algorithms are powerful tools which are particularly well-suited to minimizing such objective functions. Here, we introduce ChemFit, a flexible Python framework for the definition, composition, and massively concurrent evaluation of simulation-based objective functions, which is designed to operate in conjunction with these
algorithms. We demonstrate the broad applicability of this approach by using ChemFit for three representative examples of increasing complexity and real-world relevance. First, we obtain the parameters of the Lennard-Jones potential for
liquid argon from experimental measurements of the density. Second, we parameterize a polarizable and flexible potential energy function to reproduce the structure of small H$_2$O clusters obtained from density functional theory calculations. Finally, we tune a small subset of the parameters of a residue-level coarse-grained
protein force-field, with the goal to reproduce the experimental critical solution temperature of the low complexity domain of the wild-type hnRNPA1 sequence and an arginine-enriched mutant of this
protein. hnRNPA1 is an RNA-binding
protein linked to amyotrophic lateral sclerosis. Together, these examples illustrate how ChemFit enables scalable, reproducible, and optimizer-agnostic parameter fitting for broadly applicable multiscale models.
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All authors Moritz Sallermann, Amrita Goswami, Rosana Collepardo-Guevara, Alberto Ocana, Hannes Jónsson, Elvar Ö. Jónsson, Jorge R. Espinosa
Materials Science
First-principles insights into the optoelectronic and thermoelectric properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite compounds for energy applications
Sadeya Sabnam Emo, Md. Sharear Aman, Md. Abdur Rashid et al. (+1 more)
The structural, electronic, optical and transport properties of X3NbY4(X= Cu, Ag, Au; Y=S, Se, Te) sulvanite chalcogenides materials have been investigated using the Full Potential Linear Augmented Plane wave (FP-LAPW) within the density functional theory (DFT). The calculated structural information of X3NbY4 compounds is consistent with reported results of the same family compounds. The electronic band diagram exhibit indirect type band structures with bandgap value in the range of Eg 1.65- 0.50 eV using PBE-GGA functional and 1.80 eV-1.18 eV using TB-mBJ functional which indicates that these are
semiconductor materials. The density of states (DOS) shows that the amount of bandgap decreases owing to move of valence band maximum (VBM) to the high energy level whereas the conduction band minimum (CBM) to the low energy level owing to the replacement of S-S-Te and Cu-Ag-Au atoms. The hybridized orbital by X-d, Nb-d and Y-p atomic orbitals dominate the VBM while hybridized by Nb-d and Y-p atomic orbitals mainly contribute the CBM. The elastic calculations exhibit that Cu-based materials have brittleness nature whereas Ag- and Au-based compounds are ductile nature. Furthermore, the
phonon dispersion curves probes that these X3NbY4 compounds are dynamically stable. However, the calculated optical properties: dielectric function, absorption coefficient, refractive index, and energy loss function; specifically, the higher value of absorption coefficient (105 cm-1) indicates that these materials are attractive candidates in optoelectronics applications. Finally, thermoelectric parameters such as Seebeck coefficient, thermal conductivity, electrical conductivity, power factor (P.F) and ZT value of these compounds have also been investigated. Overall, the finding explores that these materials are potential candidates for the applications in optoelectronic and thermoelectric devices.
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All authors Sadeya Sabnam Emo, Md. Sharear Aman, Md. Abdur Rashid, Jaker Hossain
Soft Condensed Matter
Scaling Laws and Paradoxical Metastable States in Nanofilament Entropic Separation
Jose M. G. Vilar, J. Miguel Rubi and Leonor Saiz
Entropic forces play a fundamental role in nanoscale phenomena, from colloidal self-assembly to biomolecular disaggregation. Here, we develop an exact analytical theory and find general scaling laws for the entropic separation of tether-mediated nanofilament bundles, revealing that a single dimensionless parameter–the ratio of the excluded-volume radius to the tether length–dictates whether filaments are pushed apart or, contrary to the usual expectation, pulled together. This unexpected regime challenges the view that entropic forces invariably promote disaggregation, instead uncovering conditions under which the bundles can remain in attractive metastable states. Brownian dynamics simulations confirm this paradoxical effect, offering predictive insights for applications in biophysics, soft matter physics, and nanotechnology.
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Materials Science
Melting of thin silicon films: a molecular dynamics study with two machine learning potentials
Yu. D. Fomin, E. N. Tsiok and V. N. Ryzhov
Thermal stability of silicene and thin silicon films is studied by molecular dynamics using two machine-learning potentials, SNAP and GAP. For SNAP potential, systems ranging from a single silicene layer to films of 36 layers are considered. Silicene is found to lose its structure at 500 K. The decomposition temperature increases with film thikness and reaches saturation at about 28 layers, corresponding to the bulk melting point of the SNAP model (1380 K). Thin films up to 8 layers exibit two-phase coexistence upon decomposition, while thicker films undergo surface melting followed by complete collapse into the
liquid state. The GAP potential, although more accurate for bulk silicon, fails to describe the gas phase: silicene modelled with GAP decomposes into a set of small clusters. The results are compared with earlier data for the Stillinger-Weber potential.
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Mesoscale and Nanoscale Physics
Intrinsic violation of the Wiedemann-Franz law in interacting systems
YuanDong Wang and Zhen-Gang Zhu
The Wiedemann-Franz (WF) law dictates a universal ratio between thermal and electrical conductivities, is widely obeyed by
Fermi liquid systems. Here, we identify a fundamental yet often overlooked, thermodynamic mechanism for the violation of WF law: the temperature-dependent renormalization of the electronic band structure. We demonstrate that the interaction-induced energy drift $\partial\epsilon_k/\partial T$, acts as an effective driving force that fundamentally decouples heat transport from charge transport. We derive a generalized transport relation linking the Lorenz ratio deviation directly to the thermoelectric response. Our findings provide a unified framework for understanding thermal transport in interacting topological phases and suggest the Lorenz ratio as a probe for distinguishing topological robustness from
Fermi liquid instabilities.
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Statistical Mechanics
Weak integrability breaking perturbations in classical integrable models on the lattice
Sara Vanovac, Catherine McCarthy, Federica Maria Surace et al. (+1 more)
We show how to systematically construct weak integrability breaking perturbations (WIBs) for classical integrable models on the
lattice. These perturbations, which allow quasi-conserved quantities, have mostly been explored in
quantum systems, where they are expected to delay the onset of thermalization and diffusive transport to timescales far exceeding those predicted by
Fermi's golden rule. However, accessing such long-time dynamics in
quantum models is computationally challenging. Classical integrable
lattice models offer a complementary setting for probing transport and long-time dynamics under WIBs. In this work, we specialize our general framework to construct several families of WIBs for the Ishimori model, the Toda chain, and the Harmonic Oscillator Chain (HOC). Such constructions can help quantify how WIBs contribute to anomalous transport and serve as a
benchmark for thermalization studies in perturbed integrable models. An important example is the
Fermi-Pasta-Ulam-Tsingou (FPUT) model: Starting from the HOC, we show that the cubic nonlinearity (the alpha-FPUT interaction) is a genuine WIB perturbation. Using the integrals of motion (IoMs) of the Toda
lattice, we explicitly construct corrections to the entire hierarchy of the HOC IoMs, thereby obtaining an infinite tower of quasi-conserved quantities for the alpha-FPUT chain. We further identify the corresponding adiabatic gauge potential (AGP) as a nontrivial trilocal generator in real space, and show that, more generally, any cubic, translationally invariant, momentum-conserving perturbation of the HOC admits such a generator and is therefore a WIB. Together with our transport and AGP-variance studies, our results provide a unified classical framework for weak integrability breaking and for diagnosing anomalous thermalization and transport in nearly integrable
Hamiltonian lattice systems.
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All authors Sara Vanovac, Catherine McCarthy, Federica Maria Surace, Olexei I. Motrunich
Disordered Systems and Neural Networks · Cross-listed from physics.class-ph
Mpemba Effect in Many-Body Systems Near Equilibrium
Philippe Ben-Abdallah
The Mpemba effect, in which a system initially farther from
equilibrium relaxes faster than a closer one, has been observed in a wide variety of linear and nonlinear systems. Here we develop a unified framework for the Mpemba effect in many-body systems near
equilibrium based on the spectral geometry of the relaxation operator. We distinguish a non-uniform Mpemba effect, associated with a crossing of global distances to
equilibrium, from a strict componentwise Mpemba effect, in which the initially hotter state remains larger in every degree of freedom yet relaxes faster. We show that reciprocal systems admit only the former, whereas reciprocity breaking renders the relaxation operator non-normal and can enable the latter. These results identify reciprocity and non-normality as key ingredients governing anomalous relaxation in linear many-body systems.
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Materials Science · Cross-listed from cs.CV
PolyCrysDiff: Controllable Generation of Three-Dimensional Computable Polycrystalline Material Structures
Chi Chen, Tianle Jiang, Xiaodong Wei et al. (+1 more)
The three-dimensional (3D) microstructures of polycrystalline materials exert a critical influence on their mechanical and physical properties. Realistic, controllable construction of these microstructures is a key step toward elucidating structure-property relationships, yet remains a formidable challenge. Herein, we propose PolyCrysDiff, a framework based on conditional latent
diffusion that enables the end-to-end generation of computable 3D polycrystalline microstructures. Comprehensive qualitative and quantitative evaluations demonstrate that PolyCrysDiff faithfully reproduces target grain morphologies, orientation distributions, and 3D spatial correlations, while achieving an $R^2$ over 0.972 on grain attributes (e.g., size and sphericity) control, thereby outperforming mainstream approaches such as Markov random field (MRF)- and convolutional neural network (CNN)-based methods. The computability and physical validity of the generated microstructures are verified through a series of
crystal plasticity finite element method (CPFEM) simulations. Leveraging PolyCrysDiff's controllable generative capability, we systematically elucidate how grain-level microstructural characteristics affect the mechanical properties of polycrystalline materials. This development is expected to pave a key step toward accelerated, data-driven optimization and design of polycrystalline materials.
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All authors Chi Chen, Tianle Jiang, Xiaodong Wei, Yanming Wang
Materials Science
Shear-Coupled Grain Growth Statistics
Caihao Qiu, David J. Srolovitz, Gregory S. Rohrer et al. (+2 more)
Grain growth (GG), driven by grain boundary (GB) migration, is a fundamental mechanism of microstructural
evolution in polycrystalline materials. GB migration is frequently accompanied by a relative shear displacement of grains meeting at GBs, a phenomenon known as shear coupling. This coupling induces internal stresses within the microstructure, which recent studies have shown to play a decisive role in dictating the
evolution of microstructure and GG pathways. This work provides a detailed characterization of the statistical features of two-dimensional GG in the presence of GB shear coupling through continuum modeling of GB migration that incorporates fundamental microscopic mechanisms and diffuse-interface simulations. We demonstrate that incorporating shear coupling produces a more heterogeneous, less equiaxed microstructure than conventional
curvature-driven GG, while yielding topological and
geometric properties consistent with experimental and atomistic observations. We further demonstrate that as grain grows, internal stress relaxes. Highly stressed grains shrink faster, and lightly stressed grains grow faster than other grains. These findings demonstrate that internal stress, an intrinsic feature of GG, profoundly changes essential features of GG microstructure and kinetics, consistent with experiments and atomic-scale simulations.
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All authors Caihao Qiu, David J. Srolovitz, Gregory S. Rohrer, Jian Han, Marco Salvalaglio
Disordered Systems and Neural Networks
Machine Learning of Topological Insulator and Anderson Insulator in One-Dimensional Extended Su-Schrieffer-Heeger Chain
Zhekai Yin and C. K. Ong
We study disorder effects in the extended Su-Schrieffer-Heeger (SSH) model using a convolutional neural network (CNN) trained on reduced correlation
matrices (RCMs) of disorder-free systems to predict winding number phase diagrams in systems with off-diagonal and diagonal disorder. The trained CNN model generalizes to
chiral-
symmetry-preserving off-diagonal disorder system but fails in the presence of
chiral-
symmetry-breaking diagonal disorder system. Using principal component analysis (PCA) of the RCM feature space, we demonstrate that disorder-free and
symmetry-preserving systems share overlapping feature
manifolds, whereas
symmetry-breaking disorder causes them to diverge. Inverse participation ratio (IPR) and energy spectrum analysis further demonstrate that off-diagonal disorder preserves topological edge states, whereas diagonal disorder drives a transition to an Anderson
insulator. Our results show that the OOD behavior of a CNN trained on clean systems can be understood through the
evolution of the RCM feature space under
symmetry-preserving and
symmetry-breaking disorder, with IPR and energy-spectrum analyses providing the corresponding physical interpretation.
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Strongly Correlated Electrons
Foliated-Exotic Duality and Anomaly Inflow in Fracton Quantum Field Theories
Shutaro Shimamura
Fracton phases are new types of phases of matter characterized by subsystem global
symmetry, which is a generalized global
symmetry whose
symmetry operator is partially topological. Their continuum low-energy effective descriptions admit two different formulations: an exotic
quantum field theory (QFT) using exotic tensor gauge fields, and a foliated QFT constructed from a foliation structure and foliated gauge fields. For certain fracton QFTs, these two descriptions are equivalent, which is called the foliated-exotic duality. In this dissertation, we extend the foliated-exotic duality by combining it with the anomaly inflow mechanism for 't Hooft anomalies of subsystem
symmetries. This dissertation has two main results. First, we discuss the exotic and foliated $BF$ theories in 2+1 dimensions, which exhibit the mixed 't Hooft anomaly of $\mathbb{Z}_N \times \mathbb{Z}_N$ subsystem
symmetry. This anomaly is captured by a subsystem
symmetry-protected topological (SSPT) phase for $\mathbb{Z}_N \times \mathbb{Z}_N$ subsystem
symmetry in one dimension higher. By extending the foliated-exotic duality in the fractonic $BF$ theory to the SSPT phase, we establish the field correspondences in the SSPT phase and construct the foliated description of the SSPT phase. Second, we discuss the exotic $\phi$-theory in 2+1 dimensions – a fractonic gapless scalar field theory, which has the 't Hooft anomaly of $U(1) \times U(1)$ subsystem
symmetry. The anomaly is captured by an SSPT phase for $U(1) \times U(1)$ subsystem
symmetry in 3+1 dimensions via the anomaly inflow mechanism. Extending the foliated-exotic duality to the $\phi$-theory, we establish field correspondences in the $\phi$-theory and construct the foliated $\phi$-theory that is equivalent to the exotic $\phi$-theory. This provides the first example of the foliated-exotic duality in gapless theories.
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Materials Science
Rainbow Scattering from Graphene
Carolin Frank, Kevin Vomschee, Radek Holeňák et al. (+3 more)
We report the experimental observation of atomic rainbow scattering of 40 keV Xe$^+$ ions transmitted through self-supporting single-layer
graphene using time-of-flight medium energy ion scattering. Supported by molecular dynamics and binary collision approximation simulations, we show that the rainbow pattern of
graphene consists of a small hexagonal inner rainbow, arising from projectiles with characteristic trajectories interacting with multiple carbon atoms, and a larger circular outer rainbow, arising from close binary collisions between projectiles and individual carbon atoms.
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All authors Carolin Frank, Kevin Vomschee, Radek Holeňák, Yossarian Liebsch, Marika Schleberger, Daniel Primetzhofer
Mesoscale and Nanoscale Physics
Primitive-cell-resolved Crystallography for Moiré Bilayers from Imaging
Zhidan Li and Xianghua Kong
Accurate
geometric decoding of moiré
bilayers from imaging is essential for engineering
quantum systems. Existing schemes, limited by identity or aligned assumptions requiring diagonal beating-to-moiré transformations, do not apply to general non-aligned geometries and become underdetermined when buried layers are unresolved. We establish a primitive-
cell-resolved moiré crystallography framework that treats the beating-to-moiré relation in full generality and introduces a complete descriptor set $\{\theta_r,\boldsymbol{\varepsilon},(T_{Mt},T_{Mb}),N_B\}$, where the integer moiré–layer
matrices $(T_{Mt},T_{Mb})$ and the beating number $N_B$ determine the commensurate unit
cell. A hybrid analytical–numerical workflow reconstructs buried-layer
lattices, solves Diophantine constraints to obtain $(T_{Mt},T_{Mb})$ and $N_B$, and extracts $(\theta_r,\varepsilon_b,\theta_u,\varepsilon_u)$ with Poisson effects and tensile/compressive branches treated on equal footing. Reanalyzing twisted
bilayer graphene, we identify a $N_B=3$ primitive
cell rather than a $N_B=9$ aligned supercell, reducing the atomistic basis threefold and correcting the moiré Brillouin-zone construction. The framework provides a crystallographically consistent route from imaging to primitive-
cell-resolved atomistic and many-body models.
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Mesoscale and Nanoscale Physics
Non-volatile Multistate Magnetic Switching via Spin-orbit Torque and Intrinsic Anisotropy
Fei Ye, Chunzheng Wang, Xue Zhang et al. (+6 more)
While current-induced bistate
spin-orbit torque (SOT) switching has been well established, deterministic electrical control of multiple
magnetic states remains a central challenge in spintronics. Here, we realize a conceptually new multistate SOT device in a SrIrO_3/SrRuO_3
bilayer, hosting four intrinsically stable yet electrically distinguishable
magnetic states, including two in-plane canted (IP_c^$\pm$) and two out-of-plane canted (OP_c^$\pm$) states. Pulsed current excitations fully map all twelve deterministic transitions among the four states, establishing a robust switching protocol defined by two characteristic current densities. In-situ scanning nitrogen-vacancy (NV) center magnetometry provides direct real-space evidence for the previously unobserved IP_c^$\pm$ states, and
spin dynamics simulations uncover a two-step switching pathway, driven by the concerted action of
spin torques and the effective anisotropy field within the fourfold anisotropy landscape. Our demonstration of the intrinsic multistate SOT device directly addresses the density bottleneck of conventional bistate SOT technology, establishing a powerful paradigm for compact, high-speed, and energy-efficient multistate spintronics.
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All authors Fei Ye, Chunzheng Wang, Xue Zhang, Sihai Jiao, Zhongjie Wang, Long Cheng, Zhifeng Zhu, Chunlei Gao, Xiaofang Zhai
Materials Science
Unlocking nanoscale microstructural detail in aluminium alloys through differential phase contrast segmentation in STEM
Matheus A. Tunes, Martin Hasenburger, Rostislav Daniel et al. (+5 more)
Differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM) maps projected electric fields through the phase sensitivity of segmented low-angle detectors. Although typically applied to atomic-resolution imaging at low beam currents, STEM-DPC is here demonstrated as a rapid micro- and nanoscale image-
segmentation tool for materials characterization in advanced aluminium
alloys. Decomposition of false-colour DPC micrographs in hue-saturation-value space enables simultaneous identification and quantification of nanoclusters, GP zones, intermediate precipitate phases, dislocation cores, and associated strain fields within a single field of view. The method is demonstrated across multiple
alloy systems, including clustering and strain-field mapping in a deformed AlMgZn(Cu) crossover
alloy, precipitate identification in a paint-baked automotive sheet
alloy, phase-variant
segmentation in overaged AA7075-T7, and nanopore and nanoparticle detection in an anodic coating on AA2024-T3. Coupling DPC with neural-network
segmentation further enables automated grain-boundary delineation and quantification in nanocrystalline aluminium thin films. Combined with STEM-EDX, DPC-based
segmentation enables correlative microstructural analysis, establishing DPC as a rapid complement to techniques such as SPED and 4D-STEM.
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All authors Matheus A. Tunes, Martin Hasenburger, Rostislav Daniel, Oscar M. Prada-Ramirez, Philip Aster, Sebastian Samberger, Thomas M. Kremmer, Johannes A. Österreicher
Superconductivity
Double-twisted surface spectrum from hybridized Majorana Kramers pairs and wallpaper fermions
Kaito Yoda and Ai Yamakage
We theoretically investigate the superconducting surface states of wallpaper
fermions, which are surface quasiparticles of topological nonsymmorphic crystalline
insulators protected by a wallpaper group $p4g$
symmetry, based on a tight-binding model for the space group $P4/mbm$ (No. 127). A
symmetry-based analysis shows that four types of on-site pair potentials are allowed. Using the
symmetries of the wallpaper group $p4g$ and the one-dimensional topological invariants, we clarify that for the $\mathrm{A_{1u}}$ representation, wallpaper
fermions and two Majorana Kramers pairs coexist, and hybridization between them give rise to a double-twisted surface state and produces four peaks in the surface density of states. We further find that the mirror Chern number vanishes, indicating that our system realizes mirror-helicity-free surface states. This distinguishes superconducting wallpaper
fermions from the other superconducting topological (crystalline)
insulators, such as $\mathrm{Cu}_x\mathrm{Bi}_2\mathrm{Se}_3$ and $\mathrm{Sn}_{1-x}\mathrm{In}_x\mathrm{Te}$.
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Mesoscale and Nanoscale Physics
Electrostatic control of valley-dependent phase in tilted Dirac/Weyl channels
Can Yesilyurt
Valley degrees of freedom represent a promising resource for solid-state
quantum information. This work demonstrates electrostatic control of the valley-dependent phase in tilted Dirac/Weyl semimetals. When wave packets traverse a shaped electrostatic barrier, the valley-dependent tilt induces differential spatial drift and dwell times, resulting in the accumulation of a continuously tunable relative dynamical phase. The barrier thereby functions as a valley-phase shift element. Time-dependent transport simulations employing a coupled two-valley model yield electrically tunable relative phases between equal-energy valleys, including $\pi/4$, $\pi/2$, and $\pi$, with high transmission probabilities.
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Materials Science
High-fidelity level-set modeling of polycrystalline grain growth
Tianchi Li and Marc Bernacki
Accurate modeling of polycrystalline microstructure
evolution under strong crystallographic heterogeneities remains a major challenge for full-field numerical methods at the mesoscopic scale. In this work, we present a high-fidelity level-set framework for capillarity-driven grain growth in polycrystals with highly-heterogeneous, disorientation-dependent grain boundary energies. The novel framework represents a polycrystalline extension of our level-set formulation, previously developed and validated using a single triple junction
benchmark case. In-depth comparisons with three established level-set models demonstrate that the proposed method yields the most energetically-consistent
evolution of grain statistics, disorientation distribution function, and triple junction dihedral angles. Accuracy and robustness are maintained across the entire heterogeneity spectrum. To the best of our knowledge, this approach delivers the highest-fidelity front-capturing level-set modeling of grain growth based on Mullins' mean
curvature flow theory, paving the way for state-of-the-art digital twins for annealing applications.
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Materials Science
High-pressure phase stability and superconductivity in La-Zr-H hydrides
Ijaz shahid, Maxim A. Grebeniuk, Jinbin Zhao et al. (+8 more)
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles calculations, we comprehensively investigate the La-Zr-H ternary system in the 150-300 GPa pressure range. Zero-point energy-corrected convex hull analysis identifies multiple stable superconducting phases, including R3m-Zr2H17 at 300 GPa and P6/mmm-LaZr2H24 at 200 GPa, both of which are thermodynamically and dynamically stable and exhibit strong electron-
phonon coupling. Solution of the Eliashberg equations predicts high superconducting transition temperatures of Tc = 209 K for R3m-Zr2H17 at 300 GPa and Tc = 202 K for P6/mmm-LaZr2H24 at 200 GPa. In addition to these stable phases, we identify a high-
symmetry metastable compound, P6m2-LaZrH18, which lies just 0.027 eV/atom above the convex hull yet remains dynamically stable and exhibits a high predicted Tc of 206 K at 300 GPa. We find that, across all phases, the elevated Tc correlates with the high-
symmetry structure with dense hydrogen cages, favorable electron counts per hydrogen, and a large hydrogen-derived density of states at the
Fermi level. Finally, a random- forest machine learning model, trained on diverse hydrides superconductivity data, reproduces these structure-property trends across predicted structures, enabling to identify potential hydrides with high predicted Tc for targeted follow-up calculations and future high-pressure experiments.
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All authors Ijaz shahid, Maxim A. Grebeniuk, Jinbin Zhao, Ergen Bao, Tianye Yu, Xiangyang Liu, Yi-Chi Zhang, Artem R. Oganov, Yan Sun, Peitao Liu, Xing-Qiu Chen
Statistical Mechanics
Skyrmion-Bimeron Transformation in Bilayer Chiral Magnets with Competing Magnetic Anisotropy
Gülşen Doğan and Ümit Ak{\i}nc{\i}
In this work, we investigate the emergence of topological
spin textures in a ferromagnetically coupled
bilayer chiral magnet by means of Monte Carlo simulations of a classical
spin model including exchange interaction, Dzyaloshinskii-Moriya interaction,
magnetic anisotropy, and an external
magnetic field. To characterize the
topology of the system, we construct a scalar chirality map in the $(K/J,h/J)$ parameter space. Our results reveal several
magnetic configurations, including labyrinth structures, skyrmion
lattices,
ferromagnetic states, and meron-antimeron
crystal phases. In particular, we show that the transition from easy-axis to easy-plane anisotropy drives a continuous transformation from skyrmion textures to bimeron-type configurations. The
bilayer geometry introduces an additional stabilization mechanism, where interlayer exchange coupling correlates the topological cores in the two layers and increases the energetic cost of defect collapse. These findings provide a systematic topological texture map for
bilayer chiral magnets and highlight coupled
magnetic layers as a promising platform for stabilizing bimeron-type
spin textures in nanoscale spintronic systems.
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Materials Science · Cross-listed from physics.optics
Quantitative 3D imaging of highly distorted micro-crystals using Bragg ptychography
Peng Li, David Yang, Christoph Rau et al. (+3 more)
Bragg coherent diffraction imaging (BCDI) fails to reliably retrieve phases in micro-
crystals exhibiting strong strain inhomogeneities, which restricts its applicability. Here we show that three-dimensional Bragg ptychography (3DBP) overcomes this limitation by enabling stable inversion for large
lattice distortions. Using a combination of experimental measurements and numerical tests, we compare the performance limits of the two approaches and demonstrate that 3DBP tolerates
lattice distortions more than six times larger than BCDI. We also establish the sensitivity of both methods on a weakly distorted
crystal, for which 3DBP yields smoother amplitude and phase fields with reduced short-length-scale artifacts. 3DBP thus provides a reliable route for imaging micro-
crystals with large
lattice distortions, expanding the scope of coherent X-ray Bragg microscopy to strongly deformed systems.
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All authors Peng Li, David Yang, Christoph Rau, Marc Allain, Felix Hofmann, Virginie Chamard
Materials Science · Cross-listed from physics.app-ph
Metasurface Tape for Efficient Millimeter-Wave Power Transfer via Surface-Wave Propagation
Phuc Toan Dang, Kota Suzuki, Yoshiki Ashikaga et al. (+3 more)
Millimeter-wave technologies are essential for future high-speed wireless communications. However, a fundamental challenge remains in the form of severe free-space path loss, where the power density decreases inversely with the square of the distance r (i.e., proportional to r^{-2}) as a spherical dependence. To overcome this limitation, we propose a flexible metasurface tape that is designed to guide electromagnetic energy as surface waves. Unlike conventional free-space propagation, this engineered metasurface confines the field to a subwavelength interface, thereby altering the power decay law to a circular dependence (i.e., proportional to r^{-1}). We numerically and experimentally, for the first time, demonstrate this concept using a periodic grounded-patch array fabricated on a flexible substrate and operated at approximately 100 GHz. The measurement results show that the metasurface tape significantly increases the transmitted power, yielding an average rate of improvement of approximately 40 per meter in received power relative to the free-space baseline in our measurement geometry (e.g., 29-dB increase at 2 m). This increase is realized over a broad bandwidth from 95 GHz to 105 GHz (i.e., approximately 10 %), accommodating wideband modulation schemes required for high-data-rate applications. The flexible, lightweight nature of the tape allows it to be easily installed on diverse surfaces. Our demonstration indicates that the metasurface tape is a promising platform for extending the effective range of millimeter-wave systems, thus offering a robust solution to the path-loss bottleneck in next-generation wireless networks.
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All authors Phuc Toan Dang, Kota Suzuki, Yoshiki Ashikaga, Yasushi Tsuchiya, Sendy Phang, Hiroki Wakatsuchi
Strongly Correlated Electrons
Suppression of local magnetic moment formation and paramagnetic exchange interactions in monolayer Fe$_3$GeTe$_2$
A. A. Katanin, A. N. Rudenko, D. I. Badrtdinov et al. (+1 more)
We study the electronic and
magnetic properties of monolayer Fe$_3$GeTe$_2$ within the DFT+DMFT approach in the paramagnetic phase. We argue that this compound is sufficiently far from the local
magnetic moment limit, demonstrating non-linear temperature dependencies of the partial inverse local and uniform
magnetic susceptibilities in a broad temperature range. We find that in the regime of moderate Coulomb interactions ($U=3-4$ eV), the iron atoms located above and below the Ge plane carry a substantial local
magnetic moment ($\mu \gtrsim 4.5 \mu_B$), while the iron atom located within the Ge plane does not exhibit any pronounced
magnetic moment. At the same time, the RKKY-type exchange interactions between these two
symmetry-nonequivalent types of atoms turn out to be crucial for stabilizing long-range
ferromagnetic order in Fe$_3$GeTe$_2$. The estimated
spin-wave stiffness and Curie temperature are in good agreement with the experimental data, indicating that a dynamical treatment of electron correlations in Fe$_3$GeTe$_2$ is essential to properly describe its partially itinerant
magnetic behavior.
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All authors A. A. Katanin, A. N. Rudenko, D. I. Badrtdinov, M. I. Katsnelson
Materials Science
Imaging antiferromagnetic domains in LiCoPO$_4$ via the optical magnetoelectric effect
B. Tóth, V. Kocsis, Y. Tokunaga et al. (+3 more)
Antiferromagnetic (AFM) materials are considered as promising building blocks of novel data storage devices, still, detecting and manipulating AFM domains have remained challenging. Here, we demonstrate that the two antiphase domains of the magnetoelectric antiferromagnet LiCoPO$_4$ can be distinguished by their light absorption difference. Using visible and infrared spectroscopy, we observed spontaneous non-reciprocal absorption, also termed as directional dichroism, at the
crystal field excitations of Co$^{2+}$ ions coordinated by distorted oxygen octahedra. This absorption contrast is particularly pronounced near the telecommunication wavelength of 1550 nm. These findings allowed us to image the AFM domains in LiCoPO$_4$ using a simple transmission light microscopy setup. Our findings suggest that optical magnetoelectric effects offer promising routes for probing the AFM order parameter in non-centrosymmetric transition metal compounds.
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All authors B. Tóth, V. Kocsis, Y. Tokunaga, Y. Taguchi, Y. Tokura, S. Bordács
Materials Science
Why ice is so slippery
Sigbjørn Løland Bore, B.N.J. Persson and Henrik Andersen Sveinsson
We simulate nanoscale ice–glass friction from first principles and upscale it by modelling frictional heating. Nanoscale simulations alone overestimate friction and miss its velocity dependence. Frictional heating warms the contact toward the melting point, thickening the premelting film tenfold and cutting its viscosity a hundredfold; friction drops with velocity, matching experiment. Premelting forms the film without sliding or heating, but its slipperiness hinges on frictional heating, as Bowden and Hughes proposed in 1939, without melting. Snow, other materials and coatings remain open.
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Statistical Mechanics
Third-order transitions in Ising and Potts models on Watts–Strogatz small-world networks
Fangfang Wang, Wei Liu, Ke Zhang et al. (+4 more)
We study third-order transitions in the two-dimensional Ising and Potts model on regular
lattices and Watts–Strogatz small-world networks. Cluster observables are used to track post-critical boundary reorganization and pre-critical cluster breakup. For the Ising model, the critical temperature $T_c$ is calibrated independently from Binder-cumulant crossings and susceptibility peaks, whereas for the Potts model on small-world networks it is identified operationally from the dominant critical peak of $\mathrm d\langle P\rangle/\mathrm dT$. The independent and dependent third-order transitions are identified from the isolated-
spin peak and the post-critical structural extremum, respectively. For both
lattice and small-world
topologies, we find the robust ordering $T_{\mathrm{ind}}<T_c<T_{\mathrm{dep}}$. Increasing the rewiring probability shifts all three characteristic temperatures upward and enhances the visibility of the post-critical transition. The effect is especially clear in the Potts model, where perimeter-based observables are more sensitive to multistate boundary fluctuations. The systematic persistence of the characteristic temperature hierarchy across
topologies and finite sizes argues against interpreting these features as incidental finite-size irregularities. Instead, our results support their interpretation as genuine third-order transitions whose structural detectability can be amplified by network
topology.
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All authors Fangfang Wang, Wei Liu, Ke Zhang, Yongjian He, Kai Qi, Ying Tang, Zengru Di