State-of-the-art superconducting qubits rely on a limited set of thin-film materials. Expanding their materials palette can improve performance, extend operating regimes, and introduce new functionalities, but conventional thin-film fabrication hinders systematic exploration of new material combinations. Van der Waals (vdW) materials offer a highly modular crystalline platform that facilitates such exploration while enabling gate-tunability, higher-temperature operation, and compact qubit geometries. Yet it remains unknown whether a fully vdW superconducting qubit can support quantum coherence and what mechanisms dominate loss at both low and elevated temperatures in such a device. Here we demonstrate quantum-coherent merged-element transmons made entirely from vdW Josephson junctions. These first-generation, fully crystalline qubits achieve microsecond lifetimes in an ultra-compact footprint without external shunt capacitors. Energy relaxation measurements, together with microwave characterization of vdW capacitors, point to dielectric loss as the dominant relaxation channel up to hundreds of millikelvin. These results establish vdW materials as a viable platform for compact superconducting quantum devices.

We report the synthesis and physical properties of a polycrystalline, hexagonal boride YRu$_3$B$_2$. Our resistivity and heat capacity measurements indicate that YRu$_3$B$_2$ is a weakly coupled superconductor, with critical temperature $T_c$ = 0.63 K and upper critical field $\mu_0 H_{c2}$ (0)=0.11 T. Density functional theory calculations, together with chemical-bonding analysis, reveal that the electronic states at and near the Fermi energy level are dominated by the Ru kagome sublattice.

Circularly polarized or axial phonons possessing nonzero angular momentum have attracted considerable interest. These phonons have finite magnetic moment and can couple to internal magnetic order. The rich magnetic structures enable phonon angular momentum (PAM) to acquire momentum-space textures analogous to electronic spin structures. However, a systematic framework for classifying these textures, especially their potential higher-order multipolar patterns, has remained elusive. Here, by employing magnetic point group analysis, we develop a complete classification of long-wavelength phonons in collinear magnets. Our theory distinguishes four fundamental types, including three families of magneto-axial phonons differentiated by symmetry and the parity (odd or even) of the PAM wave pattern. Strikingly, we reveal a full sequence of axial phonons exhibiting higher-order-wave (from p- to j-wave) PAM patterns covering both odd and even parities, which we term magneto-alteraxial phonons. Our high-throughput calculations predict hundreds of magnetic candidates hosting such magneto-alteraxial phonons. We have also performed ab initio calculations on representative materials to validate the proposed magneto-alteraxial phonon spectra and PAM patterns. Our work establishes a symmetry-guided design principle for axial phonons and related phenomena in magnetic materials.

Compiling shallow and accurate quantum circuits for Hamiltonian simulation remains challenging due to hardware constraints and the combinatorial complexity of minimizing gate count and circuit depth. Existing optimization method pipelines rely on hand-engineered classical heuristics, which cannot learn input-dependent structure and therefore miss substantial opportunities for circuit reduction. We introduce \textbf{F2}, an offline reinforcement learning framework that exploits free-fermionic structure to efficiently compile Trotter-based Hamiltonian simulation circuits. F2 provides (i) a reinforcement-learning environment over classically simulatable free-fermionic subroutines, (ii) architectural and objective-level inductive biases that stabilize long-horizon value learning, and (iii) a reversible synthetic-trajectory generation mechanism that consistently yields abundant, guaranteed-successful offline data. Across benchmarks spanning lattice models, protein fragments, and crystalline materials (12-222 qubits), F2 reduces gate count by 47\% and depth by 38\% on average relative to strong baselines (Qiskit, Cirq/OpenFermion) while maintaining average errors of $10^{-7}$. These results show that aligning deep reinforcement learning with the algebraic structure of quantum dynamics enables substantial improvements in circuit synthesis, suggesting a promising direction for scalable, learning-based quantum compilation

The tunability of covalent organic frameworks (COFs) opens opportunities to engineer topological electronic phases, including topological insulators (TIs) and higher-order topological insulators (HOTIs)--materials that host in-gap states localized at their edges, hinges, or corners. Here we explore how chemically feasible perturbations can drive triazine-based COFs (CTFs) into topological regimes. Using a tight-binding model on the Honeycomb lattice inspired by the frontier electronic states of CTFs, we show that introducing an effective uniaxial strain--implemented as a modulation of electron hopping on a subset of bonds--can generate a series of distinct topological band structures. This effect can be realized in practice through chemical substitution of linkers along the strained bonds. First-principles calculations demonstrate that replacing biphenyl with pyrene linkers drives a CTF to the brink of a HOTI phase, suggesting a viable route toward topological band-structure engineering in COFs.

We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and first-principles collision integrals for carrier-carrier, carrier-phonon, and phonon-phonon scattering. It also yields time-dependent quasiparticle and phonon frequency renormalizations, along with light-induced coherent atomic motion. The equations of motion are solved in a maximally localized Wannier basis, ensuring gauge-consistent scattering integrals and ultradense momentum sampling, thereby enabling direct comparison with pump-probe experiments. The method can be coupled to constrained density-functional theory to access light-induced structural phase transitions at longer times after the light pulse. We showcase the capabilities and predictive power of this framework on MoS$_2$ and h-BN monolayers. For MoS$_2$, we resolve photoinduced renormalizations of electronic and lattice properties, ultrafast carrier relaxation, hot-phonon dynamics, and displacive coherent atomic motion. Including carrier-carrier scattering is crucial to obtain realistic photocarrier equilibration times, while omitting phonon-phonon scattering leads to incorrect long-time lattice thermalization and a factor of two larger A$_{1g}$ coherent phonon damping time. For h-BN, we quantify photoinduced changes in the electronic, optical, and lattice responses in quasi-equilibrium, demonstrating a fluence-dependent enhancement of screening and melting of excitonic features.

Spin space groups (SSGs) impose fundamentally different constraints on magnetic configurations in real and reciprocal spaces. As a consequence, the correspondence between real-space and momentum-space spin arrangements is far richer than traditionally assumed. Building on the complete enumeration of SSGs, we develop a systematic, symmetry-based framework that classifies all possible spin arrangements allowed by these groups. This unified approach naturally incorporates conventional magnetic orders, altermagnetism, and p-wave magnetism as distinct symmetry classes. Crucially, our classification predicts a variety of novel magnetic phases, highlighted by the discovery of the coplanar even-wave magnet: a state that is non-collinear in real space but hosts a collinear even-wave spin polarization in k-space. Analysis of a minimal model reveals that this phase is characterized by non-quantized spin polarization and exhibits a novel mechanism for symmetry-enforced zero polarization on non-degenerate bands. Extending the framework from bulk crystals to layer SSGs appropriate for two-dimensional systems, we further predict layered counterparts and provide symmetry guidelines for designing bilayer coplanar p-wave and even-wave magnets. We further validate this finding through first-principles calculations and propose CoCrO4 as a promising candidate for its experimental realization, thereby demonstrating the completeness and predictive power of the SSG-based classification of magnetic orders.

The accuracy of bulk property predictions in density functional theory (DFT) calculations depends on the choice of exchange-correlation functional. While the Perdew-Burke-Ernzerhof (PBE) functional systematically overestimates lattice parameters and strongly underestimates electronic band gaps, hybrid functionals such as Heyd-Scuseria-Ernzerhof (HSE) offer better overall agreement across a broad range of materials. Using germanium as a critical test case, we challenge the ability of both functionals to capture semiconductor properties. Although HSE improves PBE's gap error, it fails to reproduce germanium's correct $\Gamma$-L indirect and $\Gamma$-$\Gamma$ band gaps simultaneously. Noting that the PBE underestimated energy separation between the 4p valence-band maximum and 4s conduction-band minimum causes unphysical $sp$ mixing, we propose DFT+$\alpha$, a semi-empirical correction scheme applied selectively to 4s-like orbitals. For germanium, DFT+$\alpha$ restores the proper ordering and orbital character of the band edges and yields accurate lattice constant, bulk modulus, elastic constants and phonon frequencies at a fraction of hybrid-functional computational cost.

Quantum geometric formulations of linear and nonlinear responses can be constructed from a single building block in the form of a gauge-invariant interband transition operator. Here, we identify a second building block for quantum geometry: a band-resolved adiabatic connection operator that captures the noncommutativity between band projectors and their momentum derivatives. The band-resolved adiabatic connection operator, first introduced in the theory of adiabatic driving, serves as a generalized angular momentum within the state manifold of single bands, and we employ it to reformulate expressions for the band-resolved orbital magnetic moment. This form provides a complementary geometric interpretation alongside the multiband separation between energetic- and quantum-state properties by the two-state Berry curvature. Our formalism allows us to present formulas valid for both nondegenerate and degenerate bands, thereby removing the limitations of the common Bloch-state formula. We illustrate our theory by calculating a large orbital magnetization emerging without spin-orbit coupling in a spin-compensated, noncoplanar anomalous Hall magnet with degenerate bands.

Cuprate superconductors remain central to condensed matter physics due to their technological relevance and unconventional, incompletely understood electronic behavior. While the canonical phase diagram and low-energy models have been shaped largely by studies of underdoped and moderately doped cuprates, the overdoped regime has received comparatively limited this http URL, we track the evolution of the electronic structure from optimal to heavy overdoping in La2-xSrxCuO4(LSCO) using broadband optical spectroscopy across x=0.15-0.60. The measured spectral changes--including the redistribution of Zhang-Rice-related spectral weigh--are in qualitative agreement with determinant quantum Monte Carlo simulations of the three-orbital Emery model, which together indicate a pronounced reconstruction of the electronic structure beyond hole concentrations x>0.2. Guided by these observations, we propose a spontaneous checkerboard-type Zhang-Rice electronic configuration that captures the coexistence of itinerant and localized carriers characteristic of the heavily overdoped state. Our results refine the doping-dependent Zhang-Rice-based framework for cuprates, illuminate how correlations persist deep into the overdoped regime, and provide new constraints on microscopic mechanisms of high-temperature superconductivity, with broader implications for correlated transition-metal oxides.

Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical for predictive modeling of magnetic materials. Here we present a systematic first-principles comparison of three widely used approaches-the Least-Squares Total Energy (LSTE), the Four-State Total Energy (FSTE), and the Green's function-based Liechtenstein \textit{et al.} (LKAG) methods-applied to thirteen antiferromagnetic compounds. We introduce an framework for identifying the minimal supercells required for an accurate exchange parameter extraction in the FSTE method, significantly reducing computational cost while preserving precision. Our results show that LSTE and FSTE yield nearly identical exchange parameters, whereas the LKAG method reproduces the dominant exchange interactions but exhibits quantitative deviations. A detailed analysis of computational efficiency versus accuracy reveals that the LSTE scheme offers the most favorable balance, establishing a general, reproducible, and scalable workflow for Heisenberg mapping, while the FSTE approach remains the most straightforward for extracting specific exchange interactions.

Orbital angular momentum offers a new channel for information transport in a vast set of materials. Its coherent generation and detection remain, however, largely unexplored. Here, we demonstrate that chiral surface acoustic waves (SAWs) generate sizable orbital currents in light-metal/ferromagnet bilayers through both the acoustic orbital Hall effect and acoustic orbital pumping. Using symmetry analysis of SAW-driven voltages, we disentangle vorticity-sensitive orbital currents arising from lattice rotation in the non-magnetic layer from angular-momentum pumping from the ferromagnet. Strong signals are observed only in nickel/chromium and nickel/titanium, while nickel/aluminum and all cobalt-based bilayers show negligible responses, revealing the critical roles of orbital Hall conductivity, phonon-orbital coupling, and interfacial orbital transparency. Comparison with spin-torque ferromagnetic resonance and second-harmonic measurements -- where electrically driven orbital angular momentum are weaker -- demonstrates that phonon excitation generates orbital currents more efficiently. These results establish chiral SAWs as an effective route for orbitronic functionality and open pathways toward phonon-controlled orbital magnetism.

Bismuth vanadate (BiVO$_4$) is a key photocatalyst for solar fuel applications, yet fundamental questions remain regarding the nature of photogenerated polaronic states and the lattice dynamics that govern its light-to-chemical pathways. Here, we use femtosecond optical pump-X-ray probe measurements to track the photoinduced electronic and structural dynamics in BiVO$_4$ across multiple length and time scales. Transient X-ray absorption spectroscopy captures sub-picosecond electron localization within VO$_4$ tetrahedra, consistent with small polaron formation, whereas time-resolved X-ray diffraction reveals a slower, multi-picosecond lattice reorganization into a hidden photoexcited state that is structurally distinct from both the monoclinic ground state and the high-temperature tetragonal phase. Supported by density functional theory, we show that hole-lattice interactions dynamically reduce the ground state monoclinic distortion, stabilizing the hidden state. Our results demonstrate that electron- and hole-lattice coupling jointly shape the excited state landscape, with implications for carrier transport, interfacial energetics, and light-to-chemical energy conversion pathways.

Phase separation in confined environments is a fundamental process underlying geological flows, porous filtration, emulsions, and intracellular organization. Yet, how confinement and activity jointly govern coarsening kinetics and interfacial morphology remains poorly understood. Here, we use large-scale molecular dynamics simulations to investigate vapor-liquid phase separation of passive and active fluids embedded in complex porous media. By generating porous host structures via a freeze-quench protocol, we systematically control the average pore size and demonstrate that confinement induces a crossover from the Lifshitz-Slyozov power-law growth to logarithmically slowed coarsening, ultimately arresting domain evolution. Analysis of correlation functions and structure factors reveals that confined passive systems exhibit fractal interfaces, violating Porod's law and indicating rough morphological arrest. In contrast, introducing self-propulsion dramatically changes the coarsening pathway: activity restores smooth interfaces, breaks the confinement-induced scaling laws, and drives a transition from logarithmic to ballistic domain growth at high activity levels. Our findings reveal an activity-controlled mechanism to overcome geometric restrictions and unlock coarsening in structurally heterogeneous environments. These insights establish a unifying framework for nonequilibrium phase transitions in porous settings, with broad relevance to active colloids, catalytic media, and biologically crowded systems, where living matter routinely reorganizes within geometric constraints to sustain function.

Recent advances in generative machine learning have opened new possibilities for the discovery and design of novel materials. However, as these models become more sophisticated, the need for rigorous and meaningful evaluation metrics has grown. Existing evaluation approaches often fail to capture both the quality and novelty of generated structures, limiting our ability to assess true generative performance. In this paper, we introduce the Transport Novelty Distance (TNovD) to judge generative models used for materials discovery jointly by the quality and novelty of the generated materials. Based on ideas from Optimal Transport theory, TNovD uses a coupling between the features of the training and generated sets, which is refined into a quality and memorization regime by a threshold. The features are generated from crystal structures using a graph neural network that is trained to distinguish between materials, their augmented counterparts, and differently sized supercells using contrastive learning. We evaluate our proposed metric on typical toy experiments relevant for crystal structure prediction, including memorization, noise injection and lattice deformations. Additionally, we validate the TNovD on the MP20 validation set and the WBM substitution dataset, demonstrating that it is capable of detecting both memorized and low-quality material data. We also benchmark the performance of several popular material generative models. While introduced for materials, our TNovD framework is domain-agnostic and can be adapted for other areas, such as images and molecules.

Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However, their mechanical performance is often compromised by interstitial impurities, particularly oxygen, nitrogen, and carbon, which segregate to grain boundaries and promote embrittlement. In this study, we investigate the solubility and thermodynamic behavior of oxygen interstitials in a model NbTiHfTa RCCA system. We synthesized NbTiHfTa alloys with varying oxygen contents via plasma arc melting and characterized their phase evolution and microstructure using XRD, SEM, and TEM. Complementary computational modeling was performed using machine-learning interatomic potentials integrated with Monte Carlo simulations to probe oxygen interactions at the atomic scale. Our results reveal a solubility limit for oxygen between 0.8 and 1.0 atomic percentage, beyond which HfO2 formation is energetically favorable. This combined experimental-computational framework provides a predictive approach for managing interstitial behavior in RCCAs, enabling improved alloy design strategies for enhanced mechanical performance.

The emergent Weyl modes with the broken time-reversal symmetry or inversion symmetry provide large Berry curvature and chirality to carriers, offering the realistic platforms to explore topology of electrons in three-dimensional systems. However, the reversal transition between different types of Weyl modes in a single material, which is of particular interest in the fundamental research in Weyl physics and potential application in spintronics, is scarcely achieved due to restriction of inborn symmetry in crystals. Here, by tuning the direction and strength of magnetic field in an ideal Dirac semimetal, Bi4(Br0.27I0.73)4, we report the realization of multiple Weyl modes, including gapped Weyl mode, Weyl nodal ring, and coupled Weyl mode by the magnetoresistivity measurements and electronic structure calculations. Specifically, under a magnetic field with broken mirror symmetry, anomalous Hall effect with step feature results from the large Berry curvature for the gapped Weyl mode. A prominent negative magnetoresistivity is observed at low magnetic field with preserved mirror symmetry and disappears at high magnetic field, which is correlated to the chiral anomaly and its annihilation of Weyl nodal ring, respectively. Our findings reveal distinct Weyl modes under the intertwined crystal symmetry and time-reversal breaking, laying the foundation of manipulating multiple Weyl modes in chiral spintronic network.

Topology is being widely adopted to understand and to categorize quantum matter in modern physics. The nexus of topology orders, which engenders distinct quantum phases with benefits to both fundamental research and practical applications for future quantum devices, can be driven by topological phase transition through modulating intrinsic or extrinsic ordering parameters. The conjoined topology, however, is still elusive in experiments due to the lack of suitable material platforms. Here we use scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and theoretical calculations to investigate the doping-driven band structure evolution of a quasi-one-dimensional material system, bismuth halide, which contains rare multiple band inversions in two time-reversal-invariant momenta. According to the unique bulk-boundary correspondence in topological matter, we unveil a composite topological phase, the coexistence of a strong topological phase and a high-order topological phase, evoked by the band inversion associated with topological phase transition in this system. Moreover, we reveal multiple-stage topological phase transitions by varying the halide element ratio: from high-order topology to weak topology, the unusual dual topology, and trivial/weak topology subsequently. Our results not only realize an ideal material platform with composite topology, but also provide an insightful pathway to establish abundant topological phases in the framework of band inversion theory.

Long-range moire patterns in twisted WSe2 enable a built-in, moire-length-scale ferroelectric polarization that can be directly harnessed in electronic devices. Such a built-in ferroic landscape offers a compelling means to enable ultralow-voltage and non-volatile electronic functionality in two-dimensional materials; however, achieving stable polarization control without charge trapping has remained a persistent challenge. Here, we demonstrate a moire-engineered ferroelectric field-effect transistor (FeFET) utilizing twisted WSe2 bilayers that leverages atomically clean van der Waals interfaces to achieve efficient polarization-channel coupling and trap-suppressed, ultralow-voltage operation (subthreshold swing of 64 mV per decade). The device exhibits a stable non-volatile memory window of 0.10 V and high mobility, exceeding the performance of previously reported two-dimensional FeFET and matching that of advanced silicon-based devices. In addition, capacitance-voltage spectroscopy, corroborated by self-consistent Landau-Ginzburg-Devonshire modeling, indicates ultrafast ferroelectric switching (~0.5 microseconds). These results establish moire-engineered ferroelectricity as a practical and scalable route toward ultraclean, low-power, and non-volatile 2D electronics, bridging atomistic lattice engineering with functional device architectures for next-generation memory and logic technologies.