Showing 1–50 of 1,183 results for author: Zhang, W

Homojunction-induced thermopower enhancement in polymer films

Authors: Zhen Xu, Hui Li, Guangzheng Zuo, Xiaojuan Dai, Jincheng Liao, Guofeng Cheng, Jian Song, Wenqing Zhang, Martijn Kemerink, Lidong Chen

Abstract: It has been more than twenty years since conductive polymers began to receive attention as an emerging thermoelectric material. However, the trade-off between electrical conductivity (σ) and thermopower (S) has proven to be a major challenge that has obstructed their use in actual devices. Here we report the discovery that the thermopower of the p- and n-type legs of organic thermogenerators can b… ▽ More It has been more than twenty years since conductive polymers began to receive attention as an emerging thermoelectric material. However, the trade-off between electrical conductivity (σ) and thermopower (S) has proven to be a major challenge that has obstructed their use in actual devices. Here we report the discovery that the thermopower of the p- and n-type legs of organic thermogenerators can be substantially enhanced, without significant deterioration of σ, by constructing an in-plane segmented structure consisting of a homojunction with different doping levels on either side. In such segmented layers, the S is abnormally higher than the average value of the constituent parts when applying a forward temperature gradient (heating the heavily doped counterpart), while it is lower upon a reverse temperature gradient. Typically, for a two-stage segmented film of p-type PDPP-Se, an abnormally large S of 210 uV K-1 and σ of 2.5*10^4 S m-1 are obtained, resulting in a large power factor (PF) of 1100 uW m-1 K-2 and a record ZT of 1.36 at room temperature. The enhanced thermopower is attributed to an additional voltage developed at the homojunction under heating as explained by kinetic Monte Carlo simulations. This finding provides a breakthrough approach to the modulation of thermoelectric transport properties of conductive polymers. △ Less

Submitted 7 August, 2026; originally announced August 2026.

Comments: 75 pages, 45 figures

$d$-spacing distributions as a probe of nematoelastic response in iron-based superconductors

Authors: Wenting Zhang, Ruixian Liu, Tingjun Zhang, Weiliang Yao, Xüe Fu, Hanqing Xie, Ziye Mo, Ting Guo, Kuo-Feng Tseng, Thomas Keller, Jitae T. Park, Fankang Li, Masaaki Matsuda, Avishek Maity, Long Tian, Pengcheng Dai, Xingye Lu

Abstract: Electronic nematicity in iron-based superconductors (FeSCs) couples bilinearly to orthorhombic strain, allowing nematic correlations to appear in the lattice response. Here we use neutron Larmor diffraction to measure the temperature-dependent distribution of relative $d$ spacings in electron-doped Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, hole-doped Ba$_{0.83}$K$_{0.17}$Fe$_2$As$_2$, FeSe, and Fe$_{1.07}$T… ▽ More Electronic nematicity in iron-based superconductors (FeSCs) couples bilinearly to orthorhombic strain, allowing nematic correlations to appear in the lattice response. Here we use neutron Larmor diffraction to measure the temperature-dependent distribution of relative $d$ spacings in electron-doped Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$, hole-doped Ba$_{0.83}$K$_{0.17}$Fe$_2$As$_2$, FeSe, and Fe$_{1.07}$Te. In Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ crystals without intentionally applied uniaxial stress, the in-plane distribution width, $\varepsilon_{\rm FWHM}$, increases on cooling in the tetragonal phase and can be described phenomenologically by a Curie--Weiss-like form. The fitted scale $T^*$ decreases with Co doping and evolves similarly to the nematic phase diagram inferred from elastoresistance, although the two experiments probe different response functions. Related broadening in Ba$_{0.83}$K$_{0.17}$Fe$_2$As$_2$ and FeSe supports extending this interpretation beyond electron-doped BaFe$_2$As$_2$. By contrast, Fe$_{1.07}$Te shows no extended Curie--Weiss-like regime without applied stress, whereas uniaxial pressure produces a strongly anisotropic broadening that can contain contributions from both the field-biased lattice response and inhomogeneous loading. A mean-field model with bilinear nematoelastic coupling and spatially varying symmetry-breaking stress explains the Curie--Weiss-like broadening in terms of the renormalized orthorhombic compliance. Neutron Larmor diffraction therefore provides a bulk-sensitive probe of nematic-related lattice broadening that complements electronic and elastic measurements. △ Less

Submitted 2 August, 2026; originally announced August 2026.

Comments: 9 pages, 4 figures

A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals

Authors: Wentao Zhang, Rundong Zhao, Volker Blum

Abstract: We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric atom-centered orbital basis sets. Our approach employs a domain decomposition method on nonuniform real-space integration grids, which enables order-N integration of the Q4C Hamiltonian matrix elements… ▽ More We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric atom-centered orbital basis sets. Our approach employs a domain decomposition method on nonuniform real-space integration grids, which enables order-N integration of the Q4C Hamiltonian matrix elements using efficient, distributed-memory and compute-parallel real-space operations. Next, we build the Hamiltonian and overlap matrices in a two-dimensional block-cyclic distribution layout. The resulting generalized eigenvalue problems are solved with the massively parallel ELPA eigenvalue solver library. We benchmark memory usage, parallel efficiency, and scalability across multiple MPI tasks and compute nodes. This algorithm extends the reach of fully relativistic DFT simulations for periodic solids, tested up to 3,383 atoms per unit cell (216,628 basis functions) and likely still well below the true reach of the implementation. As a demonstration, we calculate the fully relativistic band structure for a 3,383 atom-per-unit-cell doped hybrid organic-inorganic perovskite, (PEA)2(Pb1-xBix)I4 (PEA=phenethylammonium), showing nearly ideal scalability between 336 and 672 physical CPU cores. △ Less

Submitted 1 August, 2026; originally announced August 2026.

Machine Learning Compatible CALPHAD-type Optimization from Phase Equilibria by Auto-differentiation

Authors: Wenhao Zhang, Jean-Claude Crivello, Yusuke Matsuoka, Toshiyuki Koyama, Taichi Abe

Abstract: To accurately determine phase boundaries and phase transitions, thermodynamic models that describe free energies of phases often have to be optimized based on experimentally observed phase equilibria. While different approaches exist for thermodynamic optimizations, these approaches are often implemented in ways that are not compatible with machine learning workflows that requires differentiable c… ▽ More To accurately determine phase boundaries and phase transitions, thermodynamic models that describe free energies of phases often have to be optimized based on experimentally observed phase equilibria. While different approaches exist for thermodynamic optimizations, these approaches are often implemented in ways that are not compatible with machine learning workflows that requires differentiable calculation of loss function. In this work, we derive a phase equilibrium loss function based on thermodynamic potentials that can be efficiently evaluated and enable gradient based optimization by auto-differentiation in the PyTorch package. By minimizing this loss function, general thermodynamic model parameters can be optimized with respect to experimental phase equilibria data. Using thermodynamic models in the CALculation of PHAse Diagram (CALPHAD) framework, We illustrate successful and efficient optimization in different systems including ternary ones with more than 100 parameters. As the loss function is defined independently of the details of the thermodynamic models, it can be used to optimize machine learning thermodynamic models in general. In particular, we demonstrate a top-down optimization of atomistic potential from target phase equilibria. △ Less

Submitted 8 August, 2026; v1 submitted 1 August, 2026; originally announced August 2026.

Anisotropic Spin Polarization and magnetic spin hall effect in Ferromagnets

Authors: Jiabin Wang, Zhenhua Zhang, Wancheng Zhang, Jianxiong Zhao, Yong Liu, Rui Xiong, Zhihong Lu

Abstract: Spin-dependent transport in ferromagnets underpins the development of high-density spintronic memories. Spin-dependent transport in strong spin-orbit-coupled ferromagnets exhibits a significant anisotropy. Both the overall spin polarization during charge transport and the magnetic spin Hall conductivity are found to exhibit pronounced anisotropy when the magnetization is tilted away from the cryst… ▽ More Spin-dependent transport in ferromagnets underpins the development of high-density spintronic memories. Spin-dependent transport in strong spin-orbit-coupled ferromagnets exhibits a significant anisotropy. Both the overall spin polarization during charge transport and the magnetic spin Hall conductivity are found to exhibit pronounced anisotropy when the magnetization is tilted away from the crystallographic easy axis or when the electric field is rotated relative to the crystal axes. These anisotropic responses originate primarily from spin-orbit coupling, which is identified as the key driver of the large anisotropy observed in ferromagnet. Furthermore, strain tunability of the magnetic spin Hall anisotropy is demonstrated, with tensile strain progressively enhancing the oscillatory amplitude of the spin Hall conductivity. These findings establish strong spin-orbit-coupled ferromagnets as a platform for anisotropic spin-current generation and field-free spintronic devices that exploit intrinsic material anisotropy for improved performance and energy efficiency. △ Less

Submitted 29 July, 2026; originally announced July 2026.

Stoichiometric cluster learning for few-shot property prediction of multi-ionic integrated energetic materials

Authors: Ming-Yu Guo, Wei-Jia Zou, Yu Shang, Wei-Xiong Zhang

Abstract: Multi-ionic materials pose a distinct representational challenge in machine learning-driven materials design. Different from single-molecule or composition-based materials, their properties arise from how charged building blocks aggregate into specific assemblies. Here, we show how pretrained machine-learned interatomic potentials (MLIPs) can bypass full crystal-structure prediction and support pr… ▽ More Multi-ionic materials pose a distinct representational challenge in machine learning-driven materials design. Different from single-molecule or composition-based materials, their properties arise from how charged building blocks aggregate into specific assemblies. Here, we show how pretrained machine-learned interatomic potentials (MLIPs) can bypass full crystal-structure prediction and support pre-synthesis screening from stoichiometric ionic clusters using multi-ionic integrated explosives (MIXs) as a synthesis-facing example. This strategy combines a stoichiometric ionic-cluster representation, which represents each candidate material by a non-periodic, stoichiometry-preserved formula-unit cluster, with multi-task fine-tuning (MT-FT), which adapts a pretrained atomistic backbone while retaining the energy--force objective as physical regularization for the sparse detonation-velocity labels. With the pretrained backbone regularized by MT-FT, this surrogate provides a cross-validated screen across only 25 structurally curated perovskite-type energetic materials (PEMs) with experimentally derived Kamlet--Jacobs (K--J) detonation velocities. Representation probes show that the learned descriptors implicitly retain site-aware ionic organization, density information, and coarse packing compatibility, implying why non-periodic clusters can remain predictive before full crystal structures are known. The surrogate extends known PEMs chemistry to three newly synthesized ABX$_4$ materials with both unseen ABX$_4$ stoichiometry and an unseen ethylenediammonium B-site cation, yielding three-point concordance with K--J reference velocities and a mean absolute error (MAE) of 92~m$\cdot$s$^{-1}$ without retraining. Together, these results establish stoichiometry-preserved cluster learning as a synthesis-facing screening strategy for data-scarce multi-ionic materials. △ Less

Submitted 25 July, 2026; originally announced July 2026.

Logarithmic scaling correction in quench dynamics of the J1-J2 Potts model

Authors: Kun Li, Wanzhou Zhang

Abstract: In conventional quench dynamics governed by the Kibble-Zurek mechanism (KZM), the defect density generally decays as a pure power law of the quench rate. However, the KZM scaling of the two-dimensional (2D) XY model with topological phase transitions features prominent logarithmic corrections. Nevertheless, it remains unclear whether such logarithmic scaling corrections emerge in discrete-spin sys… ▽ More In conventional quench dynamics governed by the Kibble-Zurek mechanism (KZM), the defect density generally decays as a pure power law of the quench rate. However, the KZM scaling of the two-dimensional (2D) XY model with topological phase transitions features prominent logarithmic corrections. Nevertheless, it remains unclear whether such logarithmic scaling corrections emerge in discrete-spin systems that host two successive topological phase transitions under thermal quenches. This work investigates the J1-J2 antiferromagnetic Potts model and constructs its equilibrium phase diagram. Based on the temperature ranges of the paramagnetic phase, quasi-long-range ordered (QLRO) phase, long-range ordered phase, and zero-temperature ground state, we design four quench protocols with distinct temperature intervals. Our results demonstrate that quenches terminating in the QLRO phase exhibit logarithmically corrected KZM scaling of the excess energy density, consistent with the dynamical universality class of the 2D XY model. In contrast, quenches ending in the LRO phase, including both finite-temperature and zero-temperature protocols, follow conventional power-law scaling. Our results clearly uncover the characteristic scaling corrections of the J1-J2 Potts model and offer theoretical guidance for future experimental investigations of KZM via photonic simulation platforms. △ Less

Submitted 22 July, 2026; originally announced July 2026.

Comments: 16 pages, 13 figures

Direct observation of anisotropic exciton dispersion in the 2D semiconductor CrSBr

Authors: Yiwen Song, Peiyi He, Weizhe Zhang, Wenyuan Ouyang, Wenjing Liu, Jinlong Du, Zuxin Chen, Jiuyu Sun, Peng Gao, Yu Ye

Abstract: We report momentum-resolved measurements of exciton dispersion in multilayer CrSBr using defocus-engineered electron energy-loss spectroscopy, supported by first-principles calculations. A pronounced in-plane anisotropy is observed, with the exciton exhibiting a linear dispersion along $Γ$Y within $\lvert \boldsymbol{q} \rvert$ < 0.007 Å$^{-1}$, while remaining nearly dispersionless along $Γ$X. Th… ▽ More We report momentum-resolved measurements of exciton dispersion in multilayer CrSBr using defocus-engineered electron energy-loss spectroscopy, supported by first-principles calculations. A pronounced in-plane anisotropy is observed, with the exciton exhibiting a linear dispersion along $Γ$Y within $\lvert \boldsymbol{q} \rvert$ < 0.007 Å$^{-1}$, while remaining nearly dispersionless along $Γ$X. The slope reaches 7.02 eV Å, among the largest reported in low-dimensional systems. The calculations reproduce the experimentally observed linear dispersion, confirming its intrinsic origin. We attribute the anisotropic dispersion to the long-range electron--hole exchange interaction, enhanced by strong out-of-plane confinement and governed by the directional selection rules of the transition dipole moment. Comparative measurements across the magnetic phase transition from the paramagnetic to the A-type antiferromagnetic state show that the dispersion remains essentially unchanged, indicating negligible coupling between exciton propagation and magnetic order. These results establish CrSBr as a model system for investigating anisotropic exciton dynamics in low-symmetry layered semiconductors. △ Less

Submitted 16 July, 2026; originally announced July 2026.

Comments: 6 pages, 3 figures

Emergence of drifted diffusion in quantum walks with subspace restart

Authors: Liwei Qiao, Ruoyu Yin, Wei Zhang

Abstract: Restart of a quantum process is typically modeled as a global reinitialization that erases the system's entire history. Here we introduce subspace restart, a protocol that periodically resets only the internal degrees of freedom while preserving the spatial distribution, as a tunable knob for the quantum-to-classical crossover. Using the discrete-time quantum walk as an example, we show that this… ▽ More Restart of a quantum process is typically modeled as a global reinitialization that erases the system's entire history. Here we introduce subspace restart, a protocol that periodically resets only the internal degrees of freedom while preserving the spatial distribution, as a tunable knob for the quantum-to-classical crossover. Using the discrete-time quantum walk as an example, we show that this selective reset drives the walker into an engineered drifted-diffusion regime. This phenomenon can be understood by a Huygens-Fresnel mechanism, where each restart fragments the wave function into a set of independent secondary sources to screen long-range correlations and isolate a robust classical backbone, whose drift and diffusivity are set by the geometric orientation of the initial coin and the restart period. Residual quantum interference, confined to effective light cones, survives only as a short-range correction that renormalizes these coefficients and imprints periodic modulations on the cumulants. Our results establish subspace restart as a route to controlling the quantum-to-classical crossover in synthetic lattices. △ Less

Submitted 14 July, 2026; originally announced July 2026.

Comments: 7 pages, 4 figures

Resonant-impurity scanning tunneling spectroscopy in altermagnets: dual Fano resonance and Landau-quantization-induced nodal spin contrast

Authors: Yuan Hong, Zhigang Wang, Zhen-Guo Fu, Feng Chi, Cong Wang, Wei Zhang, Ping Zhang

Abstract: Using a Green's-function formalism, we study the spin-resolved local spectral function of a resonant impurity coupled to a two-dimensional $d$% -wave altermagnetic substrate. It is found that the interplay between direct tunneling from the impurity to the scanning tunneling microscopy (STM) tip and altermagnet-mediated tunneling gives rise to a dual Fano resonance in the absence of an external mag… ▽ More Using a Green's-function formalism, we study the spin-resolved local spectral function of a resonant impurity coupled to a two-dimensional $d$% -wave altermagnetic substrate. It is found that the interplay between direct tunneling from the impurity to the scanning tunneling microscopy (STM) tip and altermagnet-mediated tunneling gives rise to a dual Fano resonance in the absence of an external magnetic field. Moreover, the anisotropic spin-dependent oscillations of the local density of states and the corresponding Fano factors provide information on the altermagnetic splitting strength from complementary local and global perspectives. In addition, spin-selective tunneling can be achieved by tuning the Fermi energy and the tip position. In the presence of a strong magnetic field with Landau-level quantization, the dominant scanning tunneling spectroscopy (STS) signature appears as a spin-dependent nodal structure in real space: the nodal mismatch between opposite spin channels produces a large local spin contrast. These results establish resonant-impurity STM/STS as a phase-sensitive local probe of altermagnetic band anisotropy. △ Less

Submitted 9 July, 2026; v1 submitted 7 July, 2026; originally announced July 2026.

Comments: 19 pages, 10 figures. Comments are welcome

Self-Driven Atomic Dispersion in Graphitic Layers

Authors: Zhaoxi Chen, Yulu He, Zhuoran Yao, Jian Liu, Jun Cai, Ziyi Fan, Wenjun Zhang, Lei Lei, Zupeng Chen, Bo Yang, Zhi Liu, Zhu-Jun Wang

Abstract: Carbon-supported single-atom catalysts maximize metal utilization, but how metal nanoparticles transform into isolated atoms within carbon remains unclear. We show that metal nanoparticles can undergo a self-driven dispersion process under hydrocarbon oxidation conditions, transforming into single atoms that are confined in carbon matrix. Using Pt-catalysed hydrocarbon oxidation as a model, we com… ▽ More Carbon-supported single-atom catalysts maximize metal utilization, but how metal nanoparticles transform into isolated atoms within carbon remains unclear. We show that metal nanoparticles can undergo a self-driven dispersion process under hydrocarbon oxidation conditions, transforming into single atoms that are confined in carbon matrix. Using Pt-catalysed hydrocarbon oxidation as a model, we combine operando electron microscopy, near-ambient-pressure X-ray photoelectron spectroscopy and mass spectrometry to track coupled structural and chemical evolution. Graphitic carbon grows at step edges of Pt nanoparticle, continuously reconstructing Pt surface and generating undercoordinated sites for atom release. In-situ generated CO accumulates at the metal-carbon interface, weakening bonding and facilitating self-amplified atom release and migration. Defective carbon overlayers then trap, stabilize and transport liberated atoms, while oxidative etching preserves interfacial access of reaction-gas. Similar behaviour across other metals suggests a general atomization pathway for single-atom catalyst synthesis, yielding products with electrocatalytic hydrogen production activity beyond standard commercial benchmarks. △ Less

Submitted 3 July, 2026; originally announced July 2026.

Comments: 30 pages, 5 figures

Learning Inhomogeneous Heisenberg Hamiltonians in Nanographene Spin Chains

Authors: Greta Lupi, Saketh Ravuri, Chenxiao Zhao, Weidan Zhang, Cesare Roncaglia, Renxiang Liu, Xinliang Feng, Daniele Passerone, Pascal Ruffieux, Roman Fasel, Jose L. Lado, Gonçalo Catarina

Abstract: Inferring microscopic Hamiltonians from experimental data is a central challenge in quantum materials and quantum simulation. In low-dimensional spin systems, exchange interactions are often assumed to be spatially uniform, despite structural and environmental inhomogeneities that can locally modify the coupling. Here, we leverage a local, length-independent machine learning methodology to reconst… ▽ More Inferring microscopic Hamiltonians from experimental data is a central challenge in quantum materials and quantum simulation. In low-dimensional spin systems, exchange interactions are often assumed to be spatially uniform, despite structural and environmental inhomogeneities that can locally modify the coupling. Here, we leverage a local, length-independent machine learning methodology to reconstruct spatially modulated exchange interactions directly from inelastic scanning tunneling spectroscopy maps. We demonstrate this approach with nanographene spin chains, identifying both near-uniform and inhomogeneous regimes across the synthesized magnets. The reconstructed models quantitatively reproduce the experimental spectra and recover the correct scaling of the excitation gap with system size. Our results establish a general strategy to bridge local spectroscopic measurements with effective many-body Hamiltonians. △ Less

Submitted 28 June, 2026; originally announced June 2026.

Comments: 22 pages, 34 figures

Accurate identification and measurement of the precipitate area by two-stage deep neural networks in novel chromium-based alloys

Authors: Zeyu Xia, Kan Ma, Sibo Cheng, Thomas Blackburn, Ziling Peng, Kewei Zhu, Weihang Zhang, Dunhui Xiao, Alexander J Knowles, Rossella Arcucci

Abstract: The performance of advanced materials for extreme environments is underpinned by their microstructure, including the size and distribution of reinforcing phases. Chromium-based superalloys are a recently proposed alternative to conventional face-centred-cubic superalloys for high-temperature applications, such as Concentrated Solar Power, and their development requires efficient measurement of pre… ▽ More The performance of advanced materials for extreme environments is underpinned by their microstructure, including the size and distribution of reinforcing phases. Chromium-based superalloys are a recently proposed alternative to conventional face-centred-cubic superalloys for high-temperature applications, such as Concentrated Solar Power, and their development requires efficient measurement of precipitate volume fraction and size distribution from electron microscopy images. Traditional fixed-threshold image processing is sensitive to background noise, generalises poorly across materials, and requires substantial manual measurement effort. To address these bottlenecks, this study proposes DT-SegNet, an end-to-end two-stage deep learning scheme based on YOLOv5 and SegFormer for object detection and segmentation in electron microscopy images. The approach combines the training efficiency of convolutional neural networks at the detection stage with the segmentation accuracy of a Vision Transformer. Numerical experiments show that DT-SegNet substantially outperforms state-of-the-art segmentation tools offered by Weka and ilastik across metrics including accuracy, precision, recall, and F1-score. The model provides a useful tool for alloy-development microstructure examinations and helps address the large datasets associated with high-throughput alloy development. △ Less

Submitted 20 June, 2026; originally announced June 2026.

Comments: 18 pages, 11 figures. Published in Phys. Chem. Chem. Phys

Journal ref: Phys. Chem. Chem. Phys. 25, 15970-15987 (2023)

Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical Shells

Authors: Peng Bi, Yu-Shen Wan, Wei Zhang, Jian Chen, Yong Yi, Qi-Feng Chen

Abstract: Cryogenic hydrogen isotope fuel layers with high structural integrity and atomic-scale smoothness are prerequisites for symmetric implosion and ignition in inertial confinement fusion (ICF). Using deuterium (D$_2$) as model fuel, we perform large-scale molecular dynamics simulations with a Feynman-Hibbs corrected Silvera-Goldman potential to describe nuclear quantum effects at low temperatures, sy… ▽ More Cryogenic hydrogen isotope fuel layers with high structural integrity and atomic-scale smoothness are prerequisites for symmetric implosion and ignition in inertial confinement fusion (ICF). Using deuterium (D$_2$) as model fuel, we perform large-scale molecular dynamics simulations with a Feynman-Hibbs corrected Silvera-Goldman potential to describe nuclear quantum effects at low temperatures, systematically investigating D$_2$ crystallization inside spherical ablator capsules. By varying substrate lattice constant from 3.1 angstrom to 3.9 angstrom, we demonstrate that lattice matching dictates the transition from coherent epitaxial growth to polycrystalline formation, establishing it as the primary design principle for high-performance targets. When the substrate lattice closely matches the equilibrium hexagonal-close-packed (HCP) spacing of cryogenic D$_2$ (approximately 3.5 angstrom), D$_2$ forms coherent layer-by-layer epitaxial growth consistent with Ostwald's stepwise nucleation theory, yielding HCP-dominated near-single crystals with minimal dislocations and ultra-smooth inner surfaces. In contrast, large lattice mismatch destabilizes coherent growth and causes island-like growth, producing polycrystalline structures with mixed HCP/FCC phases, elevated defects, and greatly increased surface roughness. Radial stress analysis shows that interfacial stress from mismatch localizes within 2-3 molecular layers near the interface, triggering subsequent defect-mediated growth. These findings highlight substrate lattice matching in regulating confined solid growth and crystallization quality, establish it as a key principle for ablator inner-surface engineering in ICF cryogenic targets, and offer atomic guidance for growing high-quality single-crystal deuterium-tritium (DT) fuel layers with optimal smoothness. △ Less

Submitted 17 June, 2026; v1 submitted 15 June, 2026; originally announced June 2026.

Comments: Main text: 15 pages, 13 figures. SI: 7 pages, 8 figures

Carbon Layer Orientation and Closed-Pore Construction Achieving Ultra-Low Specific Surface Area Hard Carbon for High-Performance Na-ion Storage

Authors: Bowen Wang, Zihan Yang, Minghui Zhao, Wenjie Mai, Qing Xu, Huan Li, Liang Zhang, Chul Gyu Jhun, Le Chen, Wentao Zhang, Jingtai Zhao, Jinliang Li

Abstract: Addressing the critical trade-off between initial Coulombic efficiency (ICE) and reversible capacity in hard carbon anodes for Na-ion batteries (NIBs), we introduce a novel coupling strategy that combines carbon layer orientation reconstruction with closed-pore construction to produce hard carbon with an ultra-low specific surface area. We demonstrate that the nanographite domains within the hard… ▽ More Addressing the critical trade-off between initial Coulombic efficiency (ICE) and reversible capacity in hard carbon anodes for Na-ion batteries (NIBs), we introduce a novel coupling strategy that combines carbon layer orientation reconstruction with closed-pore construction to produce hard carbon with an ultra-low specific surface area. We demonstrate that the nanographite domains within the hard carbon precursor undergo entropy-driven orientation reconstruction through the synergistic regulation of heteroatom doping and medium-temperature carbonization. This process not only increases interlayer spacing and promotes structural disorder but also enables the formation of dense, closed pores and ultramicropores at domain boundaries via confined atomic migration, while simultaneously encapsulating surface open pores within internal closed ones. Due to this unique pore architecture, our hard carbon exhibits an ultra-low specific surface area of 1.89 m2 g-1 with a markedly higher proportion of closed pores. As a result, our hard carbon achieves a remarkable reversible capacity of 342.3 mAh g-1 at 20 mA g-1, with an exceptional ICE of 90.4% and a dominant plateau capacity of 262.3 mAh g-1 (76.6%) for NIBs. We believe this coupling strategy provides a new paradigm for the structural engineering of high-ICE anode materials in advanced NIBs. △ Less

Submitted 14 June, 2026; originally announced June 2026.

Comments: 24 pages, 7 figures

An Adaptive Coherent Interferometric Oscillator Based on an Optoelectronic Magnonic Parametric Oscillator

Authors: Shihao Zhou, Junming Wu, Jiazhen Li, Qing Gu, Wei Zhang

Abstract: We study a Mach-Zehnder interferometer (MZI)-based optoelectronic magnonic parametric oscillator (OEMPO) incorporating a YIG-loaded magnonic branch and a tunable phase-shifter branch, enabling systematic investigation of adaptive interferometric oscillator dynamics under distributed phase perturbations. Through analysis of nondegenerate OEPO mode pairs and frequency-pulling behavior, the loop free… ▽ More We study a Mach-Zehnder interferometer (MZI)-based optoelectronic magnonic parametric oscillator (OEMPO) incorporating a YIG-loaded magnonic branch and a tunable phase-shifter branch, enabling systematic investigation of adaptive interferometric oscillator dynamics under distributed phase perturbations. Through analysis of nondegenerate OEPO mode pairs and frequency-pulling behavior, the loop free spectral range (FSR) and effective delay time were quantitatively extracted. Despite the nominally frequency-pinned parametric operation, weak frequency pulling and OEPO mode softening were observed, revealing an additional adaptive interferometric degree of freedom introduced by the MZI architecture. By comparing local and global sampling configurations, we demonstrate that the YIG branch behaves predominantly as a local dispersive resonant subsystem governed by the complex magnonic susceptibility, whereas the phase-shifter branch primarily controls the global interferometric redistribution geometry. Nevertheless, coherent recombination and adaptive regeneration within the loop produce finite cross-coupling between the two branches, resulting in partially synchronized interferometric dynamics and branch-dependent adaptive redistribution. Quantitative complex-Lorentzian analysis further reveals substantial phase-to-amplitude conversion and distinct differences between the OEO and OEPO regimes: the phase-pinned OEPO favors strongly dispersive local YIG response, while the frequency-adaptive OEO exhibits more mixed absorptive--dispersive behavior due to spectral relaxation through frequency pulling. Broadly, the present platform establishes a versatile framework for exploring adaptive nonlinear interferometric physics, coherent phase redistribution, and branch-dependent synchronization phenomena in hybrid magnonic-photonic oscillator systems. △ Less

Submitted 8 June, 2026; originally announced June 2026.

Comments: 14 pages, 8 figures

Correlation enhanced resistance hysteresis near half filling in MoS2/WSe2 heterobilayer

Authors: Yong Chen, Weikang Zhang, Meizhen Huang, Shengling Xiang, Zishu Zhou, Yaqi Ma, Chenxuan Lou, Haoxi Ji, Aoqian Zhang, Yifei Jin, Liheng An, Zefei Wu, Chun Cheng, Ning Wang

Abstract: Ferroelectricity, typically arising from ionic displacements in noncentrosymmetric lattices, enabling applications in memory devices and sensors. Recent advances in two-dimensional materials and van der Waals heterostructures have revealed novel ferroelectric phenomena, including sliding ferroelectricity and correlation-driven ferroelectricity in moire superlattices. In this work, we fabricate and… ▽ More Ferroelectricity, typically arising from ionic displacements in noncentrosymmetric lattices, enabling applications in memory devices and sensors. Recent advances in two-dimensional materials and van der Waals heterostructures have revealed novel ferroelectric phenomena, including sliding ferroelectricity and correlation-driven ferroelectricity in moire superlattices. In this work, we fabricate and study a MoS2/WSe2 moire superlattice device exhibiting a high field-effect mobility of 17,650 $cm^2V^{-1}s^{-1}$. Electrical transport measurements reveal correlated insulating states accompanied by a prominent and reproducible resistance hysteresis near half filling. Temperature and displacement field dependence further confirms the correlation-enhanced nature of the hysteresis. Our analysis suggests that displacement field-induced metal-to-insulator transition at correlated insulating state coupled with interfacial dipoles enables the observed resistance hysteresis. These results establish correlation enhanced resistance hysteresis near half filling in a MoS2/WSe2 heterobilayer, offering opportunities for exploring emergent quantum phases and device functionalities. △ Less

Submitted 8 June, 2026; originally announced June 2026.

Comments: accepted in Chinese Physics Letters

Wafer-scale Demonstration of High-voltage beta-Ga2O3 MOSFETs with Excellent Uniformity and over 3kV Breakdown Voltages

Authors: Ningtao Liu, Hengrui Zhang, Shujun Zhu, Zhihao Yan, Dongyang Han, Shen Hu, Li Ji, Ning Xia, Jichun Ye, Wenrui Zhang

Abstract: This study demonstrates a wafer-scale growth of a 2-inch Si-doped $β$-Ga2O3 (100) epitaxial wafer and the realization of uniform, high-voltage lateral $β$-Ga2O3 MOSFET arrays. The 2-inch homoepitaxial $β$-Ga2O3 (100) film grown by MOCVD exhibit excellent crystalline uniformity with an average rocking curve FWHM of ~27.0 arcsec and a low surface roughness less than 1 nm, alongside a uniform net dop… ▽ More This study demonstrates a wafer-scale growth of a 2-inch Si-doped $β$-Ga2O3 (100) epitaxial wafer and the realization of uniform, high-voltage lateral $β$-Ga2O3 MOSFET arrays. The 2-inch homoepitaxial $β$-Ga2O3 (100) film grown by MOCVD exhibit excellent crystalline uniformity with an average rocking curve FWHM of ~27.0 arcsec and a low surface roughness less than 1 nm, alongside a uniform net doping concentration on the value of 4.60 $\times$ 1E17 cm-3. The fabricated MOSFETs deliver a threshold voltage of -31.75 V, a drain-current on/off ratio over 1E9, a specific on-resistance of 126.52 mohm$\cdot$cm2 and breakdown voltage exceeding 3 kV. Statistical analysis across the entire wafer presents good device uniformity, with threshold voltages ranging from -28 V to -36 V, output current densities of 60-75 mA/mm, and a breakdown voltage over 3 kV. These results provide the demonstration using the 2-inch $β$-Ga2O3 epitaxial wafer to realize high-voltage $β$-Ga2O3 MOSFETs with wafer-scale performance uniformity for next-generation power device application. △ Less

Submitted 6 June, 2026; originally announced June 2026.

Comments: 10 pages, 4 figures

Surface Charge Doping for Ion-Pairing Criticality in Confined Electrolytes

Authors: Na Shen, Yabei Wu, Wenqing Zhang

Abstract: Dielectric confinement strengthens Coulomb correlations in quasi-two-dimensional electrolytes and can promote Bjerrum pairing in charge-neutral slits. Here we use a generalized Debye-Huckel-Bjerrum theory to show that weak surface charge changes this picture by stoichiometrically doping the slit with mobile counterions. These counterions maintain a finite screening floor, decouple microscopic pair… ▽ More Dielectric confinement strengthens Coulomb correlations in quasi-two-dimensional electrolytes and can promote Bjerrum pairing in charge-neutral slits. Here we use a generalized Debye-Huckel-Bjerrum theory to show that weak surface charge changes this picture by stoichiometrically doping the slit with mobile counterions. These counterions maintain a finite screening floor, decouple microscopic pairing from macroscopic ionicity, and shift association-driven criticality to lower temperatures. The critical-temperature suppression collapses onto a single scaled perturbation variable, revealing how surface charge and dielectric confinement jointly control charged nanofluidic slits. Brownian-dynamics tests further show that the same counterions are not always fully bulk-like diffusive: at low intrinsic salt density, explicit wall charge slows in-plane diffusion, whereas at higher intrinsic density the wall-induced diffusion penalty decreases and the mobile-counterion description becomes dynamically accurate. These results identify surface charge as a thermodynamic doping field that tunes both correlated ionic stability and the diffusion mechanism in nanofluidic confinement. △ Less

Submitted 3 June, 2026; originally announced June 2026.

Comments: 14 pages, 5 figures

Trapping 11,000 Atoms in a Tweezer Array Generated by a Single Metasurface

Authors: Yuqing Wang, Zhongchi Zhang, Tao Zhang, Yuxuan Liao, Hanteng Wang, Ye Tian, Binjie Ji, Yujia Wu, Luming Ma, Chen Qing, Chengshu Li, Wei Zhang, Yidong Huang, Wenjun Zhang, Xue Feng, Wenlan Chen, Hui Zhai

Abstract: The scalability of physical qubit numbers is a central challenge toward a universal fault-tolerant quantum computer. The inherent scalability of atom array quantum computers stems from the identical nature of atomic qubits, so the available qubit resource is primarily limited by the number of atoms that can be trapped and controlled. Here, we robustly trap 11,000 individual atoms in a tweezer arra… ▽ More The scalability of physical qubit numbers is a central challenge toward a universal fault-tolerant quantum computer. The inherent scalability of atom array quantum computers stems from the identical nature of atomic qubits, so the available qubit resource is primarily limited by the number of atoms that can be trapped and controlled. Here, we robustly trap 11,000 individual atoms in a tweezer array, thereby enabling the available qubit resource to reach the tens-of-thousands scale for the first time among all quantum computation platforms. This advance is enabled by a single metasurface, approximately 2 cm in diameter, that generates the entire tweezer array without the need for microscope objectives, thereby maximizing laser-power efficiency. The large aperture ensures a working distance of about 1.5 cm, allowing the metasurface to be placed outside the vacuum cell and avoiding the technical complications of in-vacuum operation. We further characterize the randomly loaded atom array using the statistical theory of percolation phase transitions. This work takes an important first step toward a quantum computer at the 10,000-qubit scale. △ Less

Submitted 1 June, 2026; originally announced June 2026.

Thickness-driven crossover from conventional to chiral nonreciprocal superconductivity in kagome metal CsV3Sb5

Authors: Wei Zhang, Jiangbo Luo, Nikolai Peshcherenko, Zheyu Wang, Chun Wai Tsang, Kwing To Lai, King Yau Yip, Kenji Watanabe, Takashi Taniguchi, Junxiong Hu, Yang Zhang, Swee K. Goh, A. Ariando

Abstract: Superconductivity and its potential applications are governed by the symmetry of the superconducting order parameter. In the kagome metal CsV3Sb5, most bulk studies indicate conventional s-wave pairing. However, ultrathin flakes exhibit nonreciprocal transport, in particular a zero-field superconducting diode effect, which requires broken inversion and time-reversal symmetries. Here, using thickne… ▽ More Superconductivity and its potential applications are governed by the symmetry of the superconducting order parameter. In the kagome metal CsV3Sb5, most bulk studies indicate conventional s-wave pairing. However, ultrathin flakes exhibit nonreciprocal transport, in particular a zero-field superconducting diode effect, which requires broken inversion and time-reversal symmetries. Here, using thickness dependent transport measurements, we observe the emergence of non-reciprocal second-harmonic magnetotransport signals and a zero-field superconducting diode effect, accompanied by a pronounced reduction of the out-of-plane coherence length with decreasing thickness. Upper critical field measurements further reveal a dimensional crossover from three-dimensional superconductivity in bulk to two-dimensional superconductivity in thin flakes. These findings indicate a thickness-induced chiral superconducting phase that breaks both inversion and time-reversal symmetries in the two-dimensional limit. Our work not only clarifies long-standing controversies regarding the pairing symmetry in CsV3Sb5, but also establishes thin-flake kagome superconductors as a versatile platform for engineering nonreciprocal quantum devices and exploring emergent topological phases. △ Less

Submitted 28 May, 2026; originally announced May 2026.

Comments: 19 main pages, 4 main figures, 8 supplementary pages, 5 supplementary figures

Hole-doped superconductivity above 100 K in infinite-layer cuprate thin films

Authors: Biemeng Jin, Saurav Prakash, Zhaoyang Luo, Shengwei Zeng, Jing-Yang Chung, Xing Gao, Zhi Shiuh Lim, Jiangbo Luo, King Yip, Wei Zhang, Nurul Fitriyah, Shuhan Lu, Taiyu An, Ping Yang, Qian He, Silvija Gradečak, Huajun Liu, A. Ariando

Abstract: Since the discovery of superconductivity in (La,Ba)2CuO2 (Ref.~\cite{bednorz1986possible}), a broad family of structurally distinct cuprate superconductors has been proposed or engineered to elucidate the physics of high-temperature superconductivity~\cite{chu2015hole,plakida2010high}. Among them, the infinite-layer cuprate has the simplest structure, consisting only of the essential ingredients f… ▽ More Since the discovery of superconductivity in (La,Ba)2CuO2 (Ref.~\cite{bednorz1986possible}), a broad family of structurally distinct cuprate superconductors has been proposed or engineered to elucidate the physics of high-temperature superconductivity~\cite{chu2015hole,plakida2010high}. Among them, the infinite-layer cuprate has the simplest structure, consisting only of the essential ingredients for superconductivity: CuO$_2$ square planes separated by spacer ions~\cite{siegrist1988parent}. Despite being proposed nearly 40 years ago, the hole-doped superconductivity via chemical substitution in this compound has not yet been achieved, a fundamental open question in the field. Here, we report the observation of superconductivity in the hole-doped infinite-layer cuprate thin film. Measurements of resistivity and magnetic-field response in Sr1-xRbxCuO2 single-crystal thin films show superconducting transitions with a high onset temperature of 100 K. Hole doping is achieved via the synergistic effect of rubidium substitution and apical oxygen incorporation, as evidenced by structural analysis and transport measurements. As the parent structure of the cuprate family~\cite{chu2015hole}, hole-doped infinite-layer cuprate provides a unique platform for revisiting key puzzles in cuprate superconductors~\cite{keimer2015quantum,tsuei2000pairing,armitage2010progress,dagotto1994correlated}, including strange metal~\cite{proust2019remarkable,taillefer2010scattering} and electron-hole symmetry~\cite{tohyama2004asymmetry,segawa2010zero,lee2014asymmetry}, while bridging to cuprate-nickelate symmetry~\cite{li2019superconductivity,zeng2022superconductivity,chow2025bulk,lechermann2020late}. △ Less

Submitted 28 May, 2026; originally announced May 2026.

High-Pressure Crystal Structure Database

Authors: Zhenyu Wang, Qingchang Wang, Junwen Duan, Heng Ge, Xiaoshan Luo, Pengyue Gao, Wei Zhang, Jian Lv, Yanchao Wang, Yanming Ma

Abstract: High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational repositories. This fragmentation creates a major bottleneck for data-driven materials design. To bridge this gap, we introduce the High-Pressure Crystal Structure Databa… ▽ More High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational repositories. This fragmentation creates a major bottleneck for data-driven materials design. To bridge this gap, we introduce the High-Pressure Crystal Structure Database (HPCSD), a traceable, pressure-resolved repository that integrates experimental and theoretical high-pressure structures. HPCSD is constructed from two complementary data streams: elemental high-pressure phases and a searchable configuration space of stable and metastable phases generated via CALYPSO crystal structure prediction. To ensure rigorous comparability, all retained structures underwent re-optimization under a unified density functional theory (DFT) framework , with continuous enthalpy curves systematically generated specifically for the elemental phases across their stability fields. The initial release encompasses 77,346 consistently evaluated structural entries spanning 89 elements. An analysis reveals that pressure-induced polymorphism is ubiquitous and exhibits pronounced family-dependent trends. Structural diversity is strongly influenced by an element's electronic adaptability , with the greatest structural complexity emerging at intermediate rather than highest pressures. By providing standardized, reusable, and rigorously evaluated high-pressure structural data, HPCSD establishes a robust infrastructure to accelerate experimental phase identification, facilitate cross-study thermodynamic comparisons, and support the development of machine-learning interatomic potentials and generative models for high-pressure systems. △ Less

Submitted 14 May, 2026; originally announced May 2026.

Comments: 6 pages, 2 figures

Local supersolid in moiré modulated Bose-Hubbard model using density-matrix renormalization group method

Authors: Siyu Xie, Qiang Xu, Qianqian Shi, Wanzhou Zhang

Abstract: The search and characterization of supersolid phases remain a central topic in condensed matter physics. Inspired by the experimental discovery of local superfluid and insulating phases in two-dimensional moiré optical lattices [Meng et al., Nature 615, 231 (2023)], we systematically explore the emergence of a local supersolid ($l$SS) phase in a one-dimensional Bose-Hubbard model subjected to a mo… ▽ More The search and characterization of supersolid phases remain a central topic in condensed matter physics. Inspired by the experimental discovery of local superfluid and insulating phases in two-dimensional moiré optical lattices [Meng et al., Nature 615, 231 (2023)], we systematically explore the emergence of a local supersolid ($l$SS) phase in a one-dimensional Bose-Hubbard model subjected to a moiré potential, using the density-matrix renormalization group method. We impose a maximum site occupation $n_{\rm max}=2$ to realize the soft-core boson constraint. In the absence of nearest-neighbor repulsion, we identify the conventional superfluid, local superfluid, Mott insulator, and moiré-induced insulator phases. When the nearest-neighbor repulsion is turned on, the $l$SS phase emerges in the strong-moiré regime. This phase is uniquely characterized by three key signatures: (i) coexisting local staggered density order and local off-diagonal coherence within isolated moiré supercells; (ii) exponentially decaying global off-diagonal correlations; and (iii) a vanishing global structure factor in the thermodynamic limit, while the local structure factor remains finite. These features clearly distinguish the $l$SS from the conventional global supersolid (SS) phase, which exhibits algebraic correlations and a finite global structure factor. Our results provide a complete microscopic picture of local quantum phases in moiré lattices and offer clear experimental observables for detecting $l$SS states with ultracold atoms. △ Less

Submitted 11 May, 2026; originally announced May 2026.

Comments: 17 pages, 13 figures

Emergent critical phases of the Ashkin-Teller model on the Union-Jack Lattice

Authors: Changzhi Zhao, Wanzhou Zhang, Yuan Huang, Chengxiang Ding, Youjin Deng

Abstract: The Ashkin-Teller (AT) model is a classic spin model in statistical mechanics. For traditional homogeneous lattices like triangular and kagome lattices, even when frustration exists, the model only has one ferromagnetic-paramagnetic critical line in the $J>0$ and $K<0$ region. However, in this paper, for the Union Jack lattice, where the lattice coordination numbers are 4, 8, and 8 and which also… ▽ More The Ashkin-Teller (AT) model is a classic spin model in statistical mechanics. For traditional homogeneous lattices like triangular and kagome lattices, even when frustration exists, the model only has one ferromagnetic-paramagnetic critical line in the $J>0$ and $K<0$ region. However, in this paper, for the Union Jack lattice, where the lattice coordination numbers are 4, 8, and 8 and which also contains a large number of small triangular units, using Metropolis Monte Carlo method, we find that, the critical line of the AT model splits into two Berezinskii-Kosterlitz-Thouless(BKT) boundaries, and a critical phase emerges in the intermediate region. This phenomenon is the combined result of frustration, lattice inhomogeneity and the two coupled spin degrees of freedom inherent to the AT model. In detail, the novel critical phase characterized by a power-law decay of magnetization with system size, where the correlation length ratio $ξ/L$ remains finite even in the thermodynamic limit. We also introduce the susceptibility $\widetildeχ = \text{d}\langle m \rangle /\text{d}J$ as a key probe, and through this probe, pseudo-critical points $J_c(L)$ are observed to scale proportionally to $(\ln L)^{-2}$, a behavior consistent with BKT criticality. Since superfluids, superconductors, and supersolids all possess quasi-long-range order and fall into the category of critical phases, our results could also inspire the exploration of such quantum phases. △ Less

Submitted 10 May, 2026; originally announced May 2026.

Comments: 12 pages, 11 figures

From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

Authors: Aritra Roy, Kevin Shen, Andrew MacBride, Awwal Oladipupo, Mudassra Taskeen, Wojtek Treyde, Ruaa A. E. A. Abakar, Ahmad D. Abbas, Elsayed Abdelfatah, Abbas A. Abdullahi, Seham S. Abyah, Chahd Rahyl Adjmi, Fariha Agbere, Savyasanchi Aggarwal, Muhammad Ahmed, Tasnim Ahmed, Motasem Ajlouni, Mattias Akke, Hussein AlAdwan, Anwaar S. Alazani, Zahra A. Alharbi, Wajd A. Aljulyhi, Mohammed A. AlKubaish, Fatima A. Almahri, Sayed A. Almohri , et al. (328 additional authors not shown)

Abstract: Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categori… ▽ More Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort to identify emerging patterns in how these systems can be used across the scientific research lifecycle. We organize the projects into two complementary categories: Knowledge Infrastructure, systems that structure, retrieve, synthesize, and validate scientific information; and Action Systems, systems that execute, coordinate, or automate scientific work across computational and experimental environments. The submissions reveal a shift from single-purpose LLM tools toward integrated, multi-agent workflows that combine retrieval, reasoning, tool use, and domain-specific validation. Prominent themes include retrieval-augmented generation as grounding infrastructure, persistent structured knowledge representations, multimodal and multilingual scientific inputs, and early progress toward laboratory-integrated closed-loop systems. Together, these results suggest that LLMs are evolving from general-purpose assistants into composable infrastructure for scientific reasoning and action. This work provides a community snapshot of that transition and a practical taxonomy for understanding emerging LLM-enabled workflows in materials science and chemistry. △ Less

Submitted 4 May, 2026; originally announced May 2026.

Comments: This paper reflects contributions from hundreds of researchers worldwide through an event, follow-on discussions, and project development exploring LLM applications in materials science and chemistry. While unconventional, it captures a timely, broad, and efficient community exploration of a rapidly evolving field and offers value to the arXiv community

Atomic Interferometry with Spin-Orbit-Coupled Spin-1 Condensates

Authors: Renfei Zheng, Junying Wu, Josep Cabedo, Alessio Celi, Zhihao Lan, Weiping Zhang, Lu Zhou

Abstract: We propose and analyze a quantum interferometry scheme based on a Raman-dressed Bose gas with spin-orbit coupling. In this system, the atom-light coupling mixes spin and momentum degrees of freedom, giving rise, in the low-energy regime, to an effective spinor condensate whose spin-mixing interaction can be tuned independently of the atomic density. This controllability enables a separation betwee… ▽ More We propose and analyze a quantum interferometry scheme based on a Raman-dressed Bose gas with spin-orbit coupling. In this system, the atom-light coupling mixes spin and momentum degrees of freedom, giving rise, in the low-energy regime, to an effective spinor condensate whose spin-mixing interaction can be tuned independently of the atomic density. This controllability enables a separation between state preparation and phase imprinting, and provides a natural route to echo-type protocols based on effective time reversal. Within this framework, critical regimes of the effective spinor Hamiltonian can be used to generate entanglement and enhance interferometric sensitivity beyond the standard quantum limit. In addition, the spin-momentum locking of the dressed modes gives access to spatial density modulations that provide an alternative readout of the interferometric phase. In particular, phase information can be extracted from the displacement of spin-orbit-induced density stripes even when conventional spin observables are insensitive within the effective spinor description. Our results identify Raman-dressed spinor gases as a flexible platform for nonlinear atomic interferometry, combining controllable spin-mixing dynamics with spatially resolved phase readout. △ Less

Submitted 1 May, 2026; originally announced May 2026.

Comments: comments are welcome

Fundamental picture of the conduction mechanism in solid-state polymer electrolytes revealed by terahertz spectroscopy

Authors: Johanna Weidelt, Jijeesh Ravi Nair, Diddo Diddens, Wentao Zhang, Felix Pfeiffer, Tiago de Oliveira Schneider, Markus Meinert, Tomoki Hiraoka, Linda Nesterov, Masoud Baghernejad, Dmitry Turchinovich, Hassan A. Hafez

Abstract: Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain spectroscopy (THz-TDS), as a noninvasive contact-free technique, to investigate the conduction properties of these cross-linked SPEs and unravel their dependencies… ▽ More Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain spectroscopy (THz-TDS), as a noninvasive contact-free technique, to investigate the conduction properties of these cross-linked SPEs and unravel their dependencies on the added lithium salt and the sample temperature. The obtained THz conductivity spectra are dominated by THz absorption bands, which we attribute to resonant vibrations within the polymer matrix of the electrolyte. By careful application of Lorentz model, the conductivity spectra have been analyzed, and the relevant polymer vibration modes have been quantitatively assessed. Calculations based on the density functional theory (DFT) were performed to elucidate the possible microscopic mechanisms of these resonant vibrations. This study sheds light on the relevance of polymer matrix vibrations validating the hopping transport of lithium ions in SPEs which ultimately leads to the technologically relevant ionic conduction in the solid-state polymer-based electrolytes. △ Less

Submitted 28 April, 2026; originally announced April 2026.

Comments: This document is the Accepted Manuscript version of a Published Article that appeared in final form in Journal of Physical Chemistry C, copyright (c) 2024 The Authors. To access the final published article, see ACS Articles on Request

Journal ref: J. Phys. Chem. C 128, 6868-6876 (2024)

Trillion-atom molecular dynamics simulations with ab initio accuracy

Authors: Pengfei Suo, Wudi Cao, Xingxing Wu, Wenjie Zhang, Zheyong Fan, Shuanghan Xian, Rui Wang, Cheng Qian, Chao Liang, Qinghong Yuan, Xiaoshuang Chen, Pengfei Guan, Jingde Bu, Hongzhen Tian, Yanjing Su, Feng Ding, Lin-Wang Wang

Abstract: Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The μm mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic microscopic description with the continuous model macroscopic world. In this work, we report an unprecedented molecular dynamics (MD) simulation comprising 1.62 trillion atom… ▽ More Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The μm mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic microscopic description with the continuous model macroscopic world. In this work, we report an unprecedented molecular dynamics (MD) simulation comprising 1.62 trillion atoms. Utilizing the neuroevolution potential (NEP) framework, we attained ab initio accuracy on China's New-generation Intelligent Supercomputer. Our implementation achieves a time-to-solution (s/step/atom) 100 times faster than previous state-of-the-art machine learning force field simulations, and 1,000 times faster than the Gordon Bell Prize-winning application from six years ago. Furthermore, we demonstrate an 86.9% weak scaling efficiency from a single GPGPU to 45,000 GPGPUs. These results redefine atomistic simulation boundaries, enabling direct mesoscopic modeling with quantum-level precision. △ Less

Submitted 27 April, 2026; originally announced April 2026.

A Diamagnetic, Light-Driven Tesla Engine Based on a Mechanically Displaced, Magnetically Levitated Graphene Disk

Authors: Tian Tong, Feng Lin, Wei Zhang, Runjia Li, Xinxin Xing, Zhuochen Duan, Chunhui Xu, Bing Tu, Zhaoping Liu, Xufeng Zhou, Zhiming Wang, Dong Liu, Jonathan Hu, Jiming Bao

Abstract: Ferromagnetic materials are widely used in Tesla thermomagnetic engines, whereas diamagnetic counterparts have remained unexplored. Here, we demonstrate the first diamagnetic Tesla engine by exploiting the strong diamagnetism of graphene. A graphene disk, fabricated by stacking graphene sheets, serves as the engine wheel. We first show that the conventional Tesla engine design using a permanent ma… ▽ More Ferromagnetic materials are widely used in Tesla thermomagnetic engines, whereas diamagnetic counterparts have remained unexplored. Here, we demonstrate the first diamagnetic Tesla engine by exploiting the strong diamagnetism of graphene. A graphene disk, fabricated by stacking graphene sheets, serves as the engine wheel. We first show that the conventional Tesla engine design using a permanent magnet placed near the disk edge to create unbalanced thermomagnetic forces under asymmetric local heating fails to generate rotation. We achieve stable operation by laterally displacing the levitated disk from equilibrium, creating a strong restoring force that drives rotation under light excitation. Calculations and measurements establish the displacement-dependent force, with an optimal offset of 0.8 mm yielding speeds up to 2000 rpm under laser heating and 1000 rpm under direct sunlight. Adding vanes allows the disk to function as a gear, powering a graphene vehicle and transferring energy to another disk. This design utilizes the strong and anisotropic diamagnetism of graphene and paves the way for light-powered sensors, actuators, and micro-vehicles. △ Less

Submitted 13 April, 2026; originally announced April 2026.

Comments: 17 pages, 5 figures

$3d_{z^2}$ orbital delocalization and magnetic collapse in superconducting (La,Pr)$_3$Ni$_2$O$_{7-δ}$ films

Authors: Xiaoyang Chen, Wenliang Zhang, Fei Peng, Ting Cui, Guangdi Zhou, Zezhong Li, Jaewon Choi, Lizhi Xu, Yiu-Fung Chiu, Stefano Agrestini, Sahil Tippireddy, Haoliang Huang, Heng Wang, Xianfeng Wu, Peng Li, Jin-Feng Jia, Mirian Garcia-Fernandez, Yi Lu, Er-Jia Guo, Qi-Kun Xue, Zhuoyu Chen, Donglai Feng, Ke-Jin Zhou

Abstract: The recent discovery of Ruddlesden--Popper (RP) nickelate thin-film superconductors has opened a new frontier in unconventional superconductivity. Its realization requires both compressive epitaxial strain and highly oxidative growth conditions, yet the microscopic pathway from the parent phase to the superconducting phase remains elusive. Here, X-ray absorption spectra and resonant inelastic X-ra… ▽ More The recent discovery of Ruddlesden--Popper (RP) nickelate thin-film superconductors has opened a new frontier in unconventional superconductivity. Its realization requires both compressive epitaxial strain and highly oxidative growth conditions, yet the microscopic pathway from the parent phase to the superconducting phase remains elusive. Here, X-ray absorption spectra and resonant inelastic X-ray scattering are employed to track this evolution by independently tuning strain and oxygen content in (La,Pr)$_3$Ni$_2$O$_{7-δ}$ thin films. We uncover a remarkable two-step narrative. First, signatures of delocalization emerge in the same way upon two independent tunings: Spectral weight transfers from a ''Upper Hubbard''-like peak to the hole-like peak associated with O $2p_z$ state, and in parallel, the initially localized Ni $3d_{z^2}$ orbital becomes more itinerant followed by the broadening and weakening of $dd$ orbital excitations. Second, as itinerancy increases, long-range spin-density-wave (SDW) order is suppressed in both intensity and correlation length, indicating direct competition with superconductivity. Yet, short-range magnons persist: they become damped but their bandwidth stays unchanged. Our results paint a coherent picture that both strain and oxygenation drive the RP bilayer nickelates towards the superconducting instability, where the O $2p_z$ and Ni $3d_{z^2}$ orbitals become delocalized. Concomitantly, the long-range magnetic order loses coherence and gets suppressed. These findings establish an orbital-selective route to RP nickelate superconductivity, in which the delocalization of the $2p_z$ and $3d_{z^2}$ orbitals and the robust short-range magnons upon the melting of SDW order are prerequisites, providing strong constraints for theory and the roadmap for designing nickelate superconductors. △ Less

Submitted 24 April, 2026; v1 submitted 23 April, 2026; originally announced April 2026.

Comments: 9 pages, 4 figures

Nearly Complete Charge--Spin Conversion via Strain-Eliminated Fermi Pockets in $d$-Wave Altermagnets

Authors: Wancheng Zhang, Zhenhua Zhang, Rui Xiong, Zhihong Lu

Abstract: $d$-wave altermagnets possess nearly orthogonal flat Fermi surfaces, which in an idealized limit enable complete spin-channel separation and a theoretical charge-to-spin conversion efficiency (CSE) of 100%. The recently discovered metallic altermagnet $\mathrm{KV_2Se_2O}… ▽ More $d$-wave altermagnets possess nearly orthogonal flat Fermi surfaces, which in an idealized limit enable complete spin-channel separation and a theoretical charge-to-spin conversion efficiency (CSE) of 100%. The recently discovered metallic altermagnet $\mathrm{KV_2Se_2O}$ exemplifies this class, yet realistic samples host residual elliptical Fermi pockets that enhance charge conductivity while suppressing spin conductivity, drastically reducing the CSE. Here we show that in-plane equibiaxial tensile strain systematically eliminates these parasitic pockets, restoring the flat-band geometry. Our first-principles calculations reveal that the CSE increases monotonically with strain, reaching a record value of approximately 96% at 4% strain. An effective tight-binding model fitted to the computed band structure accurately captures the evolution of the Fermi surface and confirms that the suppression of the pockets -- governed by reduced next-nearest-neighbor hoppings -- is the dominant mechanism for the strain-enhanced CSE. We further identify an unconventional out-of-plane spin current component that emerges under tilted electric fields and achieves a CSE of nearly 55% at optimal orientations, offering a promising pathway for field-free perpendicular magnetization switching. Our findings establish strain engineering as a practical route to approach the ultimate conversion limit in $d$-wave altermagnets and provide a design principle for high-efficiency spintronic devices. △ Less

Submitted 25 April, 2026; v1 submitted 23 April, 2026; originally announced April 2026.

Comments: 7 pages, 4 figures

Rippled graphene pores as fluidic memristive devices with synaptic and neuromorphic functionalities

Authors: Wenzhe Zhou, Dongjiao Ge, Ao Zhang, Jincheng Xu, Yu Ji, Yiran Gong, Wenchang Zhang, Jidong Li, Li Lin, Zhiping Xu, Pengzhan Sun

Abstract: Nanofluidic memristive devices work with nanoscale pores and ions dissolved in water, which harness the ionic memory effect aiming to store and process information. These devices share the same charge carriers as biological systems and bring hope for better emulating the neural functions and developing ionic circuits for neuromorphic applications. Specially, theory and experiments suggest that nan… ▽ More Nanofluidic memristive devices work with nanoscale pores and ions dissolved in water, which harness the ionic memory effect aiming to store and process information. These devices share the same charge carriers as biological systems and bring hope for better emulating the neural functions and developing ionic circuits for neuromorphic applications. Specially, theory and experiments suggest that nanoconfinement is essential for inducing a memory effect, which places limit on the pore size to nm-scale or smaller. Such devices are difficult to scale up with precision and operate with long-term stability. Here, we show that a micrometer size pore, generally expected to exhibit a linear ion transport, can display a pronounced memory effect, if its rim is wrapped by strongly curved and tightly stacked graphene. We attribute the observation to slow ion dynamics confined in the rippled graphene edges. The devices are easy to scale up and integrate into fluidic circuits. The memory effect is ion-selective and exhibits long endurance comparable to the lifetime of synaptic proteins, which enables reversible modification of the conductance states using programmable voltage spikes and various electrolytes over a long time, akin to biological synaptic plasticity. Thanks to this plasticity, our devices and their integrated circuits enable storing, transmitting and processing information with high reliability, fidelity and accuracy, as evidenced in the identification of both greyscale and color images, and in the real-time analysis of emulated neural signals. Our results highlight nanoscale morphology of the pore wall as an important parameter regulating ion transport and indicate that the stringent nanoconfinement for ionic memory can be lifted from restricting the pore size to designing its rim structure. The devices and their integrated circuits may find use in ionic neuromorphic applications. △ Less

Submitted 21 April, 2026; originally announced April 2026.

A compact setup for 87Rb optical tweezer arrays

Authors: Xue Zhao, Xiao Wang, Wentao Yang, Xiaoyu Dai, Yirong Wang, Guangren Sun, Fangshi Jia, Kuiyi Gao, Wei Zhang

Abstract: We describe a simple and compact experimental setup for optical tweezer arrays of 87Rb atoms. This setup includes a compact vacuum system, a single cooling laser, a simple tweezer laser, and a flexible control system. The small vacuum system with only 40 cm length takes advantage of the high atomic flux two-dimensional magneto-optical trap (2D MOT) while maintaining a low background pressure in th… ▽ More We describe a simple and compact experimental setup for optical tweezer arrays of 87Rb atoms. This setup includes a compact vacuum system, a single cooling laser, a simple tweezer laser, and a flexible control system. The small vacuum system with only 40 cm length takes advantage of the high atomic flux two-dimensional magneto-optical trap (2D MOT) while maintaining a low background pressure in the 3D MOT chamber ensuring sufficient lifetime of the trapped atoms. Atom number of the laser cooled sample of 2e7 and temperature of 92 uK is achieved. The flexible control system with real-time waveform generator modules (RWG) provides precise control of all the RF devices, and enables real-time feedback control of both the global and individual beams in optical tweezer arrays. An optical tweezer array with 25x25 homogeneous traps is demonstrated. This simple and compact demo setup makes it more accessible to experimental quantum physics. △ Less

Submitted 13 April, 2026; originally announced April 2026.

Comments: 6 pages, 3 figures

Time-dependent THz dielectric function of ZnTe under two-photon optical excitation at 800 nm wavelength

Authors: Farell Keiser, Wentao Zhang, Dominik Johannesmann, Nicolas S. Beermann, Yuhao Meng, Hassan A. Hafez, Savio Fabretti, Dmitry Turchinovich

Abstract: ZnTe is arguably the most widely used nonlinear crystal for the generation and detection of THz radiation, used in conjunction with sub-bandgap optical excitation by femtosecond lasers operating near 800 nm. The THz dielectric function of ZnTe is the key parameter defining the efficiency and bandwidth of THz generation and detection. Here, we demonstrate that the THz dielectric function of ZnTe un… ▽ More ZnTe is arguably the most widely used nonlinear crystal for the generation and detection of THz radiation, used in conjunction with sub-bandgap optical excitation by femtosecond lasers operating near 800 nm. The THz dielectric function of ZnTe is the key parameter defining the efficiency and bandwidth of THz generation and detection. Here, we demonstrate that the THz dielectric function of ZnTe undergoes substantial transient modification at 800 nm sub-bandgap excitation under conditions typical for THz generation. These modifications arise from significant free-carrier generation via two-photon absorption of the 800 nm pump, accompanied by the pump-driven activation of the THz-active phonon modes. Using optical pump-THz probe spectroscopy, we characterized the THz dielectric function of ZnTe under 800 nm excitation as a function of pump fluence and pump-probe delay. Analysis of the experimental data within the Drude-Lorentz model provided the generated free carrier density and momentum scattering time, and oscillator strength of the pump activated THz phonon modes, revealing their transient evolution in dependence on the excitation conditions. △ Less

Submitted 9 April, 2026; originally announced April 2026.

Topochemically-engineered coexistence of charge and spin orders in intercalated endotaxial heterostructures

Authors: Samra Husremović, Wanlin Zhang, Medha Dandu, Berit H. Goodge, Isaac M. Craig, Ellis Kennedy, Matthew P. Erodici, Karen C. Bustillo, Chengyu Song, Jim Ciston, Sinéad Griffin, Archana Raja, D. Kwabena Bediako

Abstract: Correlated electron systems that host multiple electronic orders offer routes to multifunctional quantum materials, but strong competition between these orders often prevents their coexistence. Here we show that nanoscale, metastable intercalated heterostructures can stabilize a rare combination of long-range magnetism and a commensurate charge density wave (C-CDW) order in a single material. We s… ▽ More Correlated electron systems that host multiple electronic orders offer routes to multifunctional quantum materials, but strong competition between these orders often prevents their coexistence. Here we show that nanoscale, metastable intercalated heterostructures can stabilize a rare combination of long-range magnetism and a commensurate charge density wave (C-CDW) order in a single material. We synthesize a two-dimensional (2D) metastable crystal, T/H-Fe$_x$TaS2, which comprises an endotaxial polytype heterostructure of 1T-TaS$_2$ and H-TaS$_2$ with Fe intercalated in the van der Waals interfaces. In T/H-Fe$_x$TaS2, Fe intercalants provide localized spins that support ferromagnetism, while 1T layers host a robust commensurate charge density wave (C-CDW) that persists to room temperature. In these intercalated heterostructures, Fe content simultaneously tunes ordering of spin and charge degrees of freedom, positioning topochemically-prepared intercalated endotaxial heterostructures as a route to stabilize and control competing quantum phases in 2D materials. △ Less

Submitted 7 April, 2026; originally announced April 2026.

SMT-AD: a scalable quantum-inspired anomaly detection approach

Authors: Apimuk Sornsaeng, Si Min Chan, Wenxuan Zhang, Swee Liang Wong, Joshua Lim, Jonathan Pan, Dario Poletti

Abstract: Quantum-inspired tensor networks algorithms have shown to be effective and efficient models for machine learning tasks, including anomaly detection. Here, we propose a highly parallelizable quantum-inspired approach which we call SMT-AD from Superposition of Multiresolution Tensors for Anomaly Detection. It is based upon the superposition of bond-dimension-1 matrix product operators to transform t… ▽ More Quantum-inspired tensor networks algorithms have shown to be effective and efficient models for machine learning tasks, including anomaly detection. Here, we propose a highly parallelizable quantum-inspired approach which we call SMT-AD from Superposition of Multiresolution Tensors for Anomaly Detection. It is based upon the superposition of bond-dimension-1 matrix product operators to transform the input data with Fourier-assisted feature embedding, where the number of learnable parameters grows linearly with feature size, embedding resolutions, and the number of additional components in the matrix product operators structure. We demonstrate successful anomaly detection when applied to standard datasets, including credit card transactions, and find that, even with minimal configurations, it achieves competitive performance against established anomaly detection baselines. Furthermore, it provides a straightforward way to reduce the weight of the model and even improve the performance by highlighting the most relevant input features. △ Less

Submitted 18 June, 2026; v1 submitted 6 April, 2026; originally announced April 2026.

Comments: 12 pages, 5 figures

Dissecting superconductivity in the Ruddlesden-Popper nickelates: The role of electron correlation and interlayer magnetic exchange

Authors: Xiaoyang Chen, Zezhong Li, Mei Xie, Deyuan Hu, Yiu-Fung Chiu, Stefano Agrestini, Wenliang Zhang, Yi Lu, Meng Wang, Mirian Garcia-Fernandez, Donglai Feng, Ke-Jin Zhou

Abstract: The discovery of superconductivity in the Ruddlesden-Popper (RP) nickelates has opened a new chapter in the search for high superconducting transition temperatures ($T_\mathrm{c}$) materials. A central and puzzling feature of this family is the wide variation in $T_\mathrm{c}$ despite their common NiO$_2$ building blocks, as highlighted by the recent observation of superconductivity at $\sim$ 30 K… ▽ More The discovery of superconductivity in the Ruddlesden-Popper (RP) nickelates has opened a new chapter in the search for high superconducting transition temperatures ($T_\mathrm{c}$) materials. A central and puzzling feature of this family is the wide variation in $T_\mathrm{c}$ despite their common NiO$_2$ building blocks, as highlighted by the recent observation of superconductivity at $\sim$ 30 K in trilayer $\mathrm{La_4Ni_3O_{10}}$, significantly lower than 80 K reported in bilayer $\mathrm{La_3Ni_2O_7}$. Understanding the factors that control $T_\mathrm{c}$ in this family is therefore of paramount importance. Here, we use resonant inelastic x-ray scattering (RIXS) to investigate the electronic and magnetic excitations of $\mathrm{La_4Ni_3O_{10}}$ in direct comparison with its bilayer counterpart. Our results reveal a markedly different landscape. $\mathrm{La_4Ni_3O_{10}}$ exhibits a more itinerant character, evidenced by broader Ni $dd$ orbital excitations and a strong Ni 3$d$ fluorescence continuum, suggesting weaker electronic correlations than in the bilayer. Despite this, well-defined collective spin excitations persist, including dispersive acoustic and optical magnon branches alongside an incommensurate spin density wave. Using linear spin wave theory, we extract the interlayer superexchange interaction ($J_z$) to be $\sim$ 22 meV, much smaller than that in $\mathrm{La_3Ni_2O_7}$. The weaker correlation and reduced interlayer exchange together provide a consistent explanation for the substantially lower $T_\mathrm{c}$ in the trilayer compound. Our findings establish interlayer magnetic coupling and electronic correlation as key parameters governing superconductivity in layered nickelates and offer critical constraints for understanding the pairing mechanism in this emerging family. △ Less

Submitted 2 April, 2026; originally announced April 2026.

Comments: 11 pages, 4 figures

Quantum Coherence Governs Macroscopic Polymorphism in Organic Semiconductors

Authors: Hai Wang, Tianhong Huang, Jiawei Chang, Wenbo Zhang

Abstract: Polymorphism in organic semiconductors is conventionally framed as equilibrium thermodynamic selection, yet atmospheric-pressure vapor deposition routinely produces metastable phases that defy classical nucleation theory. We develop a symmetry-resolved open quantum system formulation of quantum dissipative assembly (QDA), in which the fundamental assembly unit is a vibronic wavepacket whose intern… ▽ More Polymorphism in organic semiconductors is conventionally framed as equilibrium thermodynamic selection, yet atmospheric-pressure vapor deposition routinely produces metastable phases that defy classical nucleation theory. We develop a symmetry-resolved open quantum system formulation of quantum dissipative assembly (QDA), in which the fundamental assembly unit is a vibronic wavepacket whose internal degrees of freedom are classified by the irreducible representations of the molecular point group. The carrier-gas environment acts as a structured dissipative bath with irrep-resolved spectral densities, and polymorph selection corresponds to relaxation into a symmetry-resolved maximum-transmittance attractor (MTA) rooted in quantum scattering theory and impedance matching. Guided by this theory, we tune the carrier-gas dissipative environment via reactor geometry, flow velocity, and precursor concentration to selectively synthesize a previously unreported polar polymorph of copper phthalocyanine, omega-CuPc, crystallizing in space group P2 with a dimerized bilayer superstructure and an extreme Davydov splitting of 154 nm. Further structural refinement with a 4-molecule modulated supercell model resolves the majority of discrepancies between powder X-ray diffraction and energy minimization, revealing secondary layer orientation modulation as a higher-order dissipative optimization product. The framework consistently explains the formation windows of the eta, alpha, and beta polymorphs, their distinct morphologies, and the marked difference in crystalline order between open-shell CuPc and closed-shell NiPc. Our findings establish a symmetry-guided, environment-controlled polymorph engineering strategy rooted in QDA, where the carrier-gas atmosphere serves as an active dissipative medium shaping the symmetry-resolved dissipative landscape rather than acting as an inert thermal bath. △ Less

Submitted 27 July, 2026; v1 submitted 30 March, 2026; originally announced March 2026.

Comments: 22 pages,5 figures

Quantum control and signal enhancement exploiting the Stokes-anti-Stokes coherence

Authors: Wen-Zhao Zhang, Keye Zhang, Jie Li

Abstract: We present a theoretical framework for the coherent coupling between Stokes and anti-Stokes scattering processes, revealing interference phenomena inaccessible to either process alone. Within a dispersive-interaction model beyond the resolved-sideband limit, we show that classical driving and system linewidth coherently links the two channels, enabling phase-controlled interference. Destructive in… ▽ More We present a theoretical framework for the coherent coupling between Stokes and anti-Stokes scattering processes, revealing interference phenomena inaccessible to either process alone. Within a dispersive-interaction model beyond the resolved-sideband limit, we show that classical driving and system linewidth coherently links the two channels, enabling phase-controlled interference. Destructive interference induces intrinsic asymmetry in dispersively coupled systems, enabling coherent control of quantum information storage and transfer, while constructive interference leads to exponential signal amplification and thus enhanced quantum detection. This work establishes a unified picture for understanding Stokes-anti-Stokes coherence as a fundamental mechanism underlying both quantum control and metrology. Furthermore, it suggests that these functionalities can be further enhanced by implementing Stokes-anti-Stokes arrays. △ Less

Submitted 29 March, 2026; originally announced March 2026.

Multiscale simulations guided advances for all-optical phase-change waveguides

Authors: Hanyi Zhang, Wanting Ma, Wen Zhou, Xueqi Xing, Junying Zhang, Tiankuo Huang, Ding Xu, Xiaozhe Wang, Riccardo Mazzarello, En Ma, Jiang-Jing Wang, Wei Zhang

Abstract: Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device as possible, while maintaining relatively low optical loss. In this work, we carry out multiscale simulations using density functional theory and finite-differe… ▽ More Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device as possible, while maintaining relatively low optical loss. In this work, we carry out multiscale simulations using density functional theory and finite-difference time-domain methods, proposing a "the shorter the better" strategy to optimize the performance of Sb2Te photonic waveguide devices. Our subsequent experimental characterizations of Sb2Te thin films and optical device measurements fully verify our theoretical predictions. In particular, we reveal the unconventional optical properties of metastable crystalline Sb2Te, and utilize these features for device design, yielding a simultaneous improvement in both the programming window and the optical loss. Overall, an optical programming precision exceeding 7-bit is achieved using a single waveguide cell, setting a new record for all-optical phase-change memory devices. Our work serves as a compelling example of computational material design, which demonstrates the predictive power of multiscale simulations in guiding the design of phase-change photonic devices for enhanced performance. △ Less

Submitted 9 April, 2026; v1 submitted 19 March, 2026; originally announced March 2026.

Comments: 21 pages, 8 figures

First-principles predictions of band alignment in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures

Authors: Nathaniel M. Vegh, Pericles Philippopoulos, Raphaël J. Prentki, Wanting Zhang, Yu Zhu, Félix Beaudoin, Hong Guo

Abstract: Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems remain sparse away from endpoint compositions, making composition-dependent design difficult. We use atomistic first-principles density functional theory to compute… ▽ More Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems remain sparse away from endpoint compositions, making composition-dependent design difficult. We use atomistic first-principles density functional theory to compute valence- and conduction-band offsets across the full range 0 <= x <= 1. Random alloying is treated with special quasirandom structures, interface lineup terms are extracted from macroscopically averaged local Kohn-Sham potentials in thick periodic superlattices, valence-band spin-orbit coupling is included through species-resolved Mulliken weights, and conduction-band edges are refined using the screened hybrid Heyd-Scuseria-Ernzerhof functional. The resulting offsets show pronounced composition nonlinearity beyond the linear models explored in previous works, agree with experimental benchmarks, and reproduce the high-Ge slope change in the relaxed-alloy band gap. Analytic fitting expressions are provided for direct use in simulations, facilitating practical design of modern quantum technology devices. △ Less

Submitted 14 July, 2026; v1 submitted 13 March, 2026; originally announced March 2026.

Comments: Revised in response to referee comments. 6 pages, 4 figures. Submitted to Semiconductor Science and Technology

Low-loss phase-change material based programmable mode converter for photonic computing

Authors: Xueyang Shen, Ruixuan Chu, Ding Xu, Yuan Gao, Wen Zhou, Wei Zhang

Abstract: Phase-change materials (PCMs)-based integrated photonic memory offers a viable pathway for the development of neuromorphic computing chip. The sizable optical contrast in the telecom band between amorphous and crystalline phases of PCM, in particular, Ge2Sb2Te5 (GST), is used for multilevel programming. However, the high extinction coefficient k of crystalline GST leads to high optical loss, posin… ▽ More Phase-change materials (PCMs)-based integrated photonic memory offers a viable pathway for the development of neuromorphic computing chip. The sizable optical contrast in the telecom band between amorphous and crystalline phases of PCM, in particular, Ge2Sb2Te5 (GST), is used for multilevel programming. However, the high extinction coefficient k of crystalline GST leads to high optical loss, posing a serious challenge for scaling up the device array for practical use. In this work, we focus on the atomic understanding and application of the so-called low-loss PCM, Sb2Se3, through multiscale simulations. First, we elucidate the bonding origin of the wavelength dependent optical properties of amorphous and crystalline Sb2Se3 via ab initio calculations. Given the suppressed k in the telecom band, we design a programable mode converter (PMC) waveguide device that utilizes only the contrast in refractive index n between amorphous and crystalline Sb2Se3 to encode multiple optical levels per waveguide device. The finite-difference time-domain simulations show that a single PMC device can achieve 5-bit programming precision (32 levels) via direct laser writing, and the photonic tensor core formed by the PMC array could possibly be scaled to 128*128. Finally, a thorough comparison between low-loss PCM and conventional PCM is provided. △ Less

Submitted 11 March, 2026; originally announced March 2026.

Comments: 24 pages, 7 figure, 2 tables

Symmetry Breaking and Transition to Robust Excitonic Topological Order in InAs/GaSb Bilayers

Authors: Xinghao Wang, Wenfeng Zhang, Yujiang Dong, Weiliang Qiao, Peizhe Jia, Rui-Rui Du

Abstract: Symmetry and topology are fundamental concepts deeply intertwined in various fields of physics, especially in the studies of quantum phases of matter. The critical role that Coulomb interactions play in symmetry breaking during topological transitions is a fundamental problem that has not been fully understood. Utilizing gated indium arsenide-gallium antimonide bilayers, we demonstrate that Coulom… ▽ More Symmetry and topology are fundamental concepts deeply intertwined in various fields of physics, especially in the studies of quantum phases of matter. The critical role that Coulomb interactions play in symmetry breaking during topological transitions is a fundamental problem that has not been fully understood. Utilizing gated indium arsenide-gallium antimonide bilayers, we demonstrate that Coulomb interactions play a critical role in symmetry breaking and topological transitions. Whereas the quantum spin Hall insulator (QSHI) dominates the high-density regime, gating the system into the dilute regime enhances interlayer Coulomb interactions and leads to an emergent excitonic topological order (ETO) with spontaneous time-reversal-symmetry breaking. Moreover, applying a magnetic field drives a transition from the QSHI to the ETO accompanied by Coulomb-induced spin-rotation-symmetry breaking, which selects triplet electron-hole pairing in the lowest Landau levels. These results underscore an intricate interplay between symmetry and topology under Coulomb interactions in electron-hole bilayers. △ Less

Submitted 10 March, 2026; originally announced March 2026.

Comments: 19 pages, 5 figures

Material-Property-Field-based Deep Neural Network in Hopfield Framework

Authors: Yanxiao Hu, Ye Sheng, Caichao Ye, Wenxing Qian, Xiaoxin Xu, Yabei Wu, Jiong Yang, William A. Goddard III, Wenqing Zhang

Abstract: Current deep neural networks (DNNs) used in materials modeling often lack explicit physical structure and clear analytical formulations tailored to material systems, which can limit their interpretability. In this work, we integrate Material Property Fields (MPF) with the Hopfield network architecture and propose an analytically structured DNN framework named mPFDNN. MPF provides a unified framewo… ▽ More Current deep neural networks (DNNs) used in materials modeling often lack explicit physical structure and clear analytical formulations tailored to material systems, which can limit their interpretability. In this work, we integrate Material Property Fields (MPF) with the Hopfield network architecture and propose an analytically structured DNN framework named mPFDNN. MPF provides a unified framework that represents physical properties of materials as an analytical field built upon pairwise interactions, rigorously respecting fundamental symmetries, while also enabling a physically legitimate decomposition of property distributions at the atomic level. Although the Hopfield model was originally developed for Ising-like systems, we show that its dynamical evolution strategy can be naturally extended to the MPF framework. By reformulating nonlinear interatomic interactions as "hidden neurons", MPF can be extended into a deep yet analytically tractable DNN architecture that progressively captures an increasingly connected interaction landscape. This framework also provides a unified perspective that connects linear expansions and nonlinear DNN architectures within a common interaction-based formulation. Extensive validation across diverse systems, including inorganic crystals, organic molecules, and aqueous solutions, and across multiple target properties, shows that mPFDNN achieves competitive predictive accuracy while offering a physically motivated framework for structure-property mapping in chemistry, physics, and materials science. △ Less

Submitted 14 April, 2026; v1 submitted 10 March, 2026; originally announced March 2026.

Melting behavior and dynamical properties of Cr2Ge2Te6 phase-change material

Authors: Suyang Sun, Yihui Jiang, Riccardo Mazzarello, Wei Zhang

Abstract: Cr2Ge2Te6 (CrGT) is known as an intrinsic ferromagnetic semiconductor and a promising candidate for phase-change memory applications. In amorphous CrGT, Cr atoms form non-defective octahedral motifs with Te atoms, similar to those in the crystalline phase. The abundance of Cr[Te6] octahedra is regarded as the key structural factor in reducing the resistance drift coefficient of amorphous CrGT. How… ▽ More Cr2Ge2Te6 (CrGT) is known as an intrinsic ferromagnetic semiconductor and a promising candidate for phase-change memory applications. In amorphous CrGT, Cr atoms form non-defective octahedral motifs with Te atoms, similar to those in the crystalline phase. The abundance of Cr[Te6] octahedra is regarded as the key structural factor in reducing the resistance drift coefficient of amorphous CrGT. However, the stage at which these octahedra emerge during melt-quench amorphization remains unclear. Here, we present ab initio molecular dynamics (AIMD) simulations to model the melting process of crystalline CrGT and to investigate the dynamical properties of liquid and supercooled liquid CrGT in detail. Upon heating, Ge atoms are observed to leave their lattice sites earlier than Cr and Te atoms, diffusing into the van der Waals gap and initiating the collapse of the layered structure. The Cr[Te6] octahedra are more robust, maintaining their structural pattern up to 1400 K despite continuous rupture and re-formation of Cr-Te bonds. At higher temperatures, Cr and Te atoms start to migrate independently. In supercooled liquid CrGT at 550 K, most Cr-centered octahedra remain intact, with only limited Cr-Te bond breaking. The collective motion of these octahedra in this temperature regime helps explain why crystallization in CrGT devices can be accomplished in tens of nanoseconds. △ Less

Submitted 9 March, 2026; originally announced March 2026.

Comments: 10 pages, 4 figures

Observation of Superfluidity and Meissner Effect of Composite Bosons in GaAs Quantum Hall System

Authors: Yuanze Li, Renfei Wang, Jiahao Chen, Wenfeng Zhang, Adbhut Gupta, Kirk W. Baldwin, Loren Pfeiffer, Rui-Rui Du, Yang Liu, Tian Liang

Abstract: The quantum Hall effect (QHE) is theoretically understood as a superfluid condensate of composite bosons (CBs) -- bound states of electrons and magnetic flux quanta. While dissipationless transport is consistent with this picture, other signatures of superfluidity, such as the Meissner effect, remain elusive. Here, we present direct experimental evidence for CB superfluidity by probing the system'… ▽ More The quantum Hall effect (QHE) is theoretically understood as a superfluid condensate of composite bosons (CBs) -- bound states of electrons and magnetic flux quanta. While dissipationless transport is consistent with this picture, other signatures of superfluidity, such as the Meissner effect, remain elusive. Here, we present direct experimental evidence for CB superfluidity by probing the system's response to a controlled, time-varying magnetic field in Corbino disk geometries. We simultaneously observe the quantized Laughlin charge pumping and a new, quantized charge accumulation phenomenon, governed by the relation $ΔQ_{\rm a}/e = ν\,(ΔΦ/Φ_0)$. This relation signifies that the system actively maintains the fixed electron-to-flux ratio that defines the CBs, neutralizing excess flux by drawing in a precise number of electrons. Crucially, devices with multiple concentric top gates reveal that this charge accumulation is uniformly distributed across the bulk of the QHE fluid, demonstrating that it is a collective, bulk property rather than an edge effect -- a key signature of a superfluid condensate. Furthermore, the presence of a top gate determines the screening mechanism: in a "grand canonical" setting with a gate, low Coulomb energy favors a charge-mediated screening (generalized Meissner effect); without a gate, the system enters a "canonical" regime, exhibiting fixed electron density like type-II superconductors. These observations confirm the CB superfluid nature of the QHE ground state and establish a versatile platform for studying macroscopic quantum coherence and its screening transitions in two dimensions. △ Less

Submitted 5 March, 2026; originally announced March 2026.

Comments: The first three listed authors contributed equally to this work

X-ray magnetic circular dichroism evidence of intrinsic $d$-wave altermagnetism in rutile-structure NiF$_2$

Authors: Zezhong Li, Kosuke Sakurai, Yiu-Fung Chiu, Dirk Backes, Dharmalingam Prabhakaran, Mizuki Furo, Choongjae Won, Wenliang Zhang, Sang-Wook Cheong, Andrew Boothroyd, Mirian Garcia-Fernandez, Sahil Tippireddy, Jan Kuneš, Stefano Agrestini, Atsushi Hariki, Ke-Jin Zhou

Abstract: We present the x-ray magnetic circular dichroism (XMCD) at the Ni $L_{2,3}$-edge as an evidence of the $d$-wave altermagnetism in rutile-structure NiF$_2$. Sizable XMCD signal is observed in excellent agreement with theoretical simulations. Owing to a considerable net magnetization due to spin canting, the XMCD spectrum consists of an altermagnetic signal as well as a non-negligible ferromagnetic… ▽ More We present the x-ray magnetic circular dichroism (XMCD) at the Ni $L_{2,3}$-edge as an evidence of the $d$-wave altermagnetism in rutile-structure NiF$_2$. Sizable XMCD signal is observed in excellent agreement with theoretical simulations. Owing to a considerable net magnetization due to spin canting, the XMCD spectrum consists of an altermagnetic signal as well as a non-negligible ferromagnetic contribution. We verify experimentally that the XMCD spectrum can be written as a sum of contributions from altermagnetism and weak ferromagnetism. Two experimental methods to isolate the ferromagnetic contribution are shown to yield essentially the same result. These are dependence of XMCD on applied magnetic fields below the Néel temperature and the XMCD measured in applied field above the Néel temperature. Our results demonstrate the utility of XMCD as a probe for altermagnetic materials with the coexisting weak ferromagnetism induced by the relativistic spin-orbit coupling. △ Less

Submitted 3 March, 2026; originally announced March 2026.

Comments: 15 pages, 12 figures

One-Dimensional Metallic Polymeric Nitrogen

Authors: Kewei Ding, Junyi Miao, Ying Liu, Anxin Yu, Cheng Lu, Wenrui Zhang, Yanchun Li, Haipeng Su, Zhongxue Ge, Xianlong Wang

Abstract: The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several semiconducting polymeric nitrogen phases with three- or two-dimensional sp3-bonded networks were synthesized6-10, but its metallic form remains unobserved. Here,… ▽ More The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several semiconducting polymeric nitrogen phases with three- or two-dimensional sp3-bonded networks were synthesized6-10, but its metallic form remains unobserved. Here, we report the synthesis of a metallic polymeric nitrogen with one-dimensional feature (1D-PN) at 130-140 GPa and above 3000 K. Synchrotron XRD and Raman spectroscopy, supported by DFT calculations, reveal that it adopts an infinite arm-chair like chain with sp2-hybridized pi-bonds. Simulations predict a superconducting transition at 21.19 K under 113 GPa, higher than that reported in high-pressure experiments for non-metallic elements. At ambient pressure, this phase acquiring an energy density of as high as 8.78 kJ/g is not only kinetically stable but also thermodynamically more stable than cubic gauche nitrogen. This multifunctional property profile positions 1D-PN as a disruptive candidate for both electronic and energetic applications. △ Less

Submitted 3 March, 2026; originally announced March 2026.

Comments: 22 pages, 3 figures

Modulating Surface Acoustic Wave Generation through Superconductivity

Authors: Andrew Christy, Yuzan Xiong, Rui Sun, Yi Li, Kenneth O. Chua, Andrew H. Comstock, Junming Wu, Sidong Lei, Frank Tsui, Megan N. Jackson, Dali Sun, Valentine Novosad, James F. Cahoon, Wei Zhang

Abstract: Surface acoustic waves (SAWs), with their five orders-of-magnitude slower propagation velocity, allow for considerably shorter wavelengths at the same frequency compared to electromagnetic waves. The short wavelengths allow for device miniaturization and on-chip integration. The generic design of these devices involve piezoelectric substrates with comblike arrays of Al or Au electrodes known as in… ▽ More Surface acoustic waves (SAWs), with their five orders-of-magnitude slower propagation velocity, allow for considerably shorter wavelengths at the same frequency compared to electromagnetic waves. The short wavelengths allow for device miniaturization and on-chip integration. The generic design of these devices involve piezoelectric substrates with comblike arrays of Al or Au electrodes known as interdigitated transducers deposited on the surface. However, Al and Au both have shortcomings at the cryogenic temperatures required for quantum applications, namely the formation of two-level systems and the lack of superconductivity perpetuating Ohmic losses, respectively. In this work, SAWs are generated in the high-MHz to low-GHz range using niobium nitride (NbN) interdigitated transducers (IDTs) and Bragg reflectors. We demonstrate the fabrication of acoustic devices through photolithography and reactive ion etching (RIE). The sharp transition between superconducting and normal states and the corresponding change in SAW transmission allows for fine control of the 'on' (superconducting) and 'off' (normal) states of NbN, with a Δ_T = K separating the transmission minimum and maximum. We demonstrate a 16x difference in transmission between the 'on' and 'off' states of the device. The SAW transmission behavior mirrors the change in resistance of NbN at its Tc. These findings open up new possibilities for the integration of NbN SAW resonators into existing quantum architectures based on NbN and a method for adjusting transmission properties independent of applied voltage. △ Less

Submitted 2 March, 2026; originally announced March 2026.

Comments: 7 pages, 4 figures