PDF Summaries - vdW materials

Graphene, endowed with ultra‐high thermal conductivity, has always been the top candidate for developing high‐performance heat management materials. The challenges in acquiring high‐quality graphene and in tailoring of fabrication processes for graphene‐based heat dissipation materials hinder their widespread application. Inspired by the coordination effects observed in biomaterials, multifunctional thermal management composites were fabricated from edge‐oxidized graphene (EGO) via a coordination bond‐facilitated layer‐by‐layer self‐assembly process. Benefiting from the preserved essential structure of graphene due to selective oxidation and the oriented heat transport pathways driven by coordination bonds, Fe 3+ ‐coordinated EGO film (EGO‐(Fe 3+ ) 2 ‐F) boasted a metal‐like in‐plane thermal conductivity of 147.2 W m −1 K −1 . DFT and MD simulations were employed to probe the role of coordination bonds‐enabled interfacial electron transfer in optimizing the electron‐phonon coupling mediated heat transfer in the EGO‐(Fe 3+ ) 2 ‐F. Leveraging the magnetic properties and the octahedral interfacial structure between EGO conferred by Fe 3+ ‐mediated coordination bonds, the EGO‐(Fe 3+ ) 2 ‐F achieved an EMI SE of over 80 dB in Ka‐band, alongside a substantial tensile strength of 43 MPa. Excellent Joule heating and heat‐stimuli responsiveness of EGO‐(Fe 3+ ) 2 ‐F validated the attainment of high‐quality graphene. Our work offers a unique pathway to realize the application potential of graphene in the thermal management of electronic devices.

Graphene oxide (GO) holds great promise for fabricating high‐flux separation membranes, yet its inherent interlayer defects often compromise precise molecular sieving, particularly for challenging separations such as selective ammonia (NH 3 ) capture and purification. In this work, a functionalized ionic liquid ([DBEAH][NTf 2 ]) with protic hydrogen and hydroxyl groups as NH 3 ‐interactive sites is designed and confined within GO interlayers via hydrogen bonding and electrostatic interactions, thereby constructing tailored pathways for selective NH 3 transport. The incorporated [DBEAH][NTf 2 ] not only modulates the interlayer spacing of GO but also modifies the nanochannels to create an NH 3 ‐affinitive environment for precise recognition and separation of NH 3 . The resulting IL‐confined GO membrane achieves an outstanding combination of high NH 3 permeance of 682.17 GPU and ultrahigh ideal NH 3 /N 2 selectivity of 1488.41 in single‐gas tests. Under mixed‑gas conditions (50/50 vol%, NH 3 /N 2 ), the membrane maintains a high NH 3 permeance of 493.82 GPU and an NH 3 /N 2 separation factor of 248.34. Theoretical simulations further confirm that the confined [DBEAH][NTf 2 ] facilitates rapid and selective transport of NH 3 while effectively blocking N 2 , providing a mechanistic understanding of the enhanced separation performance. This study offers a feasible strategy for designing 2D membranes with simultaneously high permeance, selectivity, and stability for NH 3 separation applications.

We predict a giant cyclotron resonance in the nonlinear valley Hall response of inversion-asymmetric two-dimensional semiconductors subjected to crossed terahertz electric and static magnetic fields. By employing a two-band Hamiltonian that incorporates both linear and quadratic in momentum terms, thereby capturing the essential orbital texture and broken inversion symmetry, we develop a kinetic theory that accounts for antisymmetric skew scattering from impurities. Solving the Boltzmann transport equation we uncover resonant photocurrents that exhibit a sharp, polarity-switching cyclotron peak and a nontrivial polarization response dictated by the underlying D3h crystal symmetry. Our results establish a universal mechanism for frequency-selective, phase-sensitive valley current control, directly accessible in monolayer transition metal dichalcogenides. This work provides a pathway for harnessing resonant nonlinear transport in valleytronic and terahertz optoelectronic devices.

Collective modes are a defining signature of coupled degrees of freedom, forming a bridge between understanding of interactions in condensed-matter systems and emergent functionality. Topological magnetic textures provide a natural platform to realize and control such collective modes at the nanoscale. Here we theoretically identify and characterize low-energy collective spin-wave excitations of isolated asymmetric antibimerons and their clusters in ultrathin ferromagnetic films. We demonstrate that an isolated asymmetric antibimeron supports a discrete spectrum of localized modes, reflecting its internal degrees of freedom. When multiple asymmetric antibimerons form a cluster, inter-texture coupling leads to the splitting of these modes into $N$-fold multiplets, where $N$ denotes the number of asymmetric antibimerons. To rationalize these findings, we introduce an effective coupled-oscillator model based on meron pairs that captures the essential collective dynamics of the system. This emergent classical mechanics description reveals that the motion of asymmetric antibimeron clusters can be understood in terms of well-defined normal modes governed by topology-constrained particle-like degrees of freedom. These results establish coupled asymmetric antibimerons as a tunable platform for spin-wave based nano-oscillators, whose normal-mode spectrum is controllable through cluster size, thus providing a programmable set of low-lying resonances for these nano-oscillators.

We study the superconducting diode effect (SDE) in a diffusive superconductor - normal metal (SN) bilayer subjected to an in-plane magnetic field. The supercurrent flows along the layers, perpendicular to the field. The SDE, manifested as an asymmetry in the critical (depairing) currents and kinetic inductance for opposite current directions, arises from an orbital mechanism due to the inhomogeneous distribution of the Meissner currents caused by a spatially varying superfluid density. Recently, Levichev et al. [Phys. Rev. B 108, 094517 (2023)] demonstrated the realization of this effect in such a structure, supporting numerical calculations for an ideal interface with an experiment. In this work, we investigate the influence of a nonideal interface with finite resistance on the SDE. Employing an analytical approach, we focus on limiting cases corresponding to weak intralayer inhomogeneities. We find that the strength of the SDE depends nonmonotonically on the interface resistance when the bilayer thickness is small compared to the coherence length. Remarkably, a nonideal interface can enhance the SDE compared to the ideal case.

Spin-orbit Mott insulators with the $t_{2g}^5$ electron configuration are promising platforms for the Kitaev spin liquid, yet fine-tuning of their crystal structures is essential to suppress non-Kitaev interactions. Here, we investigate the local electronic structures of the ilmenite iridates $A\mathrm{IrO}_3$ ($A = \mathrm{Mg}, \mathrm{Zn}, \mathrm{Cd}$) and the hyperhoneycomb $\beta\text{-}\mathrm{ZnIrO}_3$ using Ir $L_3$-edge resonant inelastic x-ray scattering (RIXS). Multiplet analysis of the RIXS spectra reveals a systematic evolution of the crystal field and intraionic interaction parameters upon chemical substitution at the $A$-site. We observe an enhancement of the trigonal distortion with increasing $A$-site ionic radius. This provides a microscopic explanation for the deviation from the ideal $J=1/2$ state and the antiferromagnetic interactions identified in $\mathrm{CdIrO}_3$. Furthermore, the local multiplet parameters of ilmenite $\mathrm{ZnIrO}_3$ and hyperhoneycomb $\beta\text{-}\mathrm{ZnIrO}_3$ are found to be nearly identical, demonstrating that their different magnetic ground states are primarily governed by their distinct lattice structures rather than the single-ion properties. These findings establish a solid foundation for understanding how local crystal-field distortions control the magnetic Hamiltonian in Kitaev candidate materials.

Topological superconductors (TSCs) in superconducting hybrid heterostructures, which integrate superconducting and non-superconducting materials, have been intensely investigated with the hope of discovering exotic non-Abelian anyons for fault-tolerant quantum computing. In this effort, a challenge for hybrid superconducting systems is controlling hybridization, which is often a balance between enhancing the superconducting proximity effect at the cost of suppressing desirable electronic properties such as strong spin-orbit interactions. Hence, discovering hybrid superconducting systems with topological properties controlled and enhanced by material geometry design without spin-orbit interactions would be intriguing to explore. In this work, we theoretically study a square superconducting network decorated with spin-polarized magnetic adatoms. We find that localized Yu-Shiba-Rusinov bound states at magnetic adatom sites collectively form a weak topological superconducting phase despite the absence of spin-orbit interactions. We then demonstrate that by tuning the Fermi energy of the network, the system can transition from a weak TSC phase to a bulk-dissociated TSC phase where the edge state bands separate from the bulk, giving rise to unexpected features such as nodal lines and co-existing bulk-dissociated edge and corner modes. Moreover, our findings highlight how hetero-dimensional superconducting metamaterials can serve as a useful template for controlling the coupling and dissociation between electronic degrees of freedom of different dimensionalities.

Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are attractive due to their high hydrogen density, but their practical use is limited by slow hydrogen diffusion and unfavorable desorption thermodynamics. In this work, we present a first-principles study of pristine and Ti-doped MgB2H8 as a solid-state hydrogen storage material. Density functional theory calculations show that pristine MgB2H8 has a high gravimetric hydrogen capacity of about 14.9 wt percent, but also a relatively high hydrogen desorption enthalpy of about 42 kJ per mol H2 and diffusion barriers around 0.5 eV, which limit its performance at moderate temperatures. Substitutional doping with Ti at the Mg site improves these properties while maintaining structural stability. The doped system retains a high hydrogen capacity of about 10.4 wt percent and shows a reduced desorption enthalpy of about 36 kJ per mol H2, placing it within a favorable thermodynamic range for hydrogen release. Nudged elastic band calculations show a reduction in hydrogen migration barriers to about 0.38 eV, indicating improved diffusion kinetics. Phonon and elastic analyses confirm that Ti doping preserves stability. Electronic structure analysis shows that Ti 3d states near the Fermi level weaken B-H bonding and stabilize intermediate hydrogen configurations, explaining the improved behavior. These results identify Ti-doped MgB2H8 as a promising hydrogen storage material.

Superradiant phase transitions (SRPTs), characterized by photon condensation and macroscopic matter polarization, are forbidden in equilibrium for homogeneous fields by no-go theorems. Here, we show that Floquet driving can circumvent this constraint in a Landau polariton system consisting of a two-dimensional electron gas coupled to a terahertz cavity in a DC magnetic field. An off-resonant AC magnetic field modulates the cyclotron frequency and light--matter coupling strength while leaving the diamagnetic term unchanged, generating an additional DC coupling contribution. This drives the system across a critical threshold into a superradiant phase, characterized by photon condensation and Landau-level polarization in the ground state of the Floquet Hamiltonian. This quasiequilibrium approach offers a route to SRPTs distinct from driven-dissipative schemes.

We investigate the extended $t$-$J$ model on honeycomb lattices with next-nearest-neighbor (NNN) electron hopping $t'$ and superexchange coupling $J'=(t'/t)^2 J$ using large-scale density-matrix renormalization group (DMRG) simulations and slave-boson mean-field theory (SBMFT). By systematically varying $t'$ and cylinder geometries, our DMRG results reveal several competing phases with distinct charge and superconducting (SC) properties. On YC4-0 cylinders possessing bonds lying along $\vec{e}_y$ direction, the ground state of doped models exhibits pronounced quasi-long-range $d$-wave SC with coexisting armchair-oriented stripes (a-stripe) across a broad range of $t'$. Notably, the SC Luttinger exponent has a non-monotonic dependence on $t'$, showing an optimal $t'_{op}\sim0.4$ for dominant SC. Conversely, XC cylinders host a competing long-range zigzag stripes phase without SC for $t'0.5$, highlighting the role of boundary geometry in stabilizing distinct competing phases in DMRG. To elucidate the stability of all these competing phases in 2D limit, we employ SBMFT and identify the a-stripe as the stable configuration across most of phase diagram, with a transition to uniform nematic $d$-wave SC at large $t'$ for $\delta=1/8$. The combined results from two complementary approaches suggest a robust $t'$-induced SC phase that might remain stable in doped extended $t$-$J$ model on the honeycomb lattice.

Magnetic skyrmions are chiral spin structures with non-trivial topology that comprise two-dimensional quasi-particles and are promising information carriers for data storage and processing devices. Skyrmion lattices in magnetic thin films exhibit Kosterlitz-Thouless-Halperin-Nelson-Young (KTHNY) phase transitions and have garnered significant interest for studying emergent 2D phase behavior. In experimental skyrmion lattices, the main factor limiting the quasi-long-range order in thin films has been the non-flat energy landscape - often referred to as pinning effects. We demonstrate direct control of the skyrmion lattice order by effectively tuning the energy landscape employing magnetic field oscillations. By quantifying lattice order and dynamics, we explore how domain boundaries form and evolve due to pinning effects in Kerr microscopy experiments and in Brownian dynamics simulations, offering a pathway to control and study emergent skyrmion lattice properties and 2D phase behavior.

Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a previously overlooked and unusual rhombohedral ferroelectric phase with $R3$ symmetry that emerges as the thermodynamic ground state despite its close energetic competition among previously proposed structures. Remarkably, this phase is structurally chiral, with chirality emerging improperly from the coupling between polarization and in-phase rotations of the oxygen octahedra along [111], producing a ferri-chiral state with incomplete cancellation of local chiral motifs. As a consequence, the phase exhibits significant natural optical activity comparable to that of quartz. Although energetically favored, its experimental observation may be hindered by kinetic limitations, potentially contributing to the ongoing controversy surrounding the low-temperature structure of silver niobate.

Nature Communications, Published online: 13 April 2026; doi:10.1038/s41467-026-71743-y

While textiles have existed throughout much of human history as complex mechanical metamaterials, textile science has largely been overlooked by the physics community until recently. In this review, we consider the symmetry, topology, and mechanics of woven and knitted materials, showing that they represent a unique, if under-explored, regime of condensed matter. We start with the basic construction and mechanics of spun yarn, reviewing recent developments twisted bundle structures. We then introduce woven and knitted fabrics as materials with layer symmetries that can be topologically characterized as knots and links in the thickened torus. We finally discuss fabric mechanics and geometry in terms of yarn-level geometry, dissipation mechanisms, and defect structures.

We propose a metadynamics-based (MetaD-based) approach for constructing the free energy surface (FES) of vacancy dynamics in crystals. In this approach, the vacancy FES can be constructed without explicitly defining a unique vacancy coordinate or introducing a set of parameters that strongly govern the FES topology, enabled by parallel bias MetaD with partitioned families (PB MetaDPF). In addition, the proposed approach is made more efficient and effective through a multi-hill strategy that exploits crystallographic symmetry. We demonstrate the validity of the proposed approach through applications to self-diffusion and impurity diffusion via monovacancies and divacancies in metallic and ionic crystals.

We study time-domain electron interferometry in a Hong-Ou-Mandel (HOM) geometry, where a thin superconductor between two quantum Hall systems acts as the beam splitter. By comparing the measurable current cross correlations at the interferometer outputs with those of a normal-conducting electronic HOM setup, we show that Andreev processes strongly affect the HOM dip. Using a combination of scattering theory and numerical tight-binding simulations for a graphene quantum Hall bar, we show that the change of charge cross correlations can be used to experimentally detect and characterize local and crossed Andreev processes.

It is widely believed that tens of thousands of physical qubits are needed to build a practically useful quantum computer. Atom arrays formed by optical tweezers are among the most promising platforms for achieving this goal, owing to the excellent scalability and mobility of atomic qubits. However, assembling a defect-free atom array with ~ 10^4 qubits remains algorithmically challenging, alongside other hardware limitations. This is due to the computationally hard path-planning problems and the time-consuming generation of suffciently smooth trajectories for optical tweezer potentials by spatial light modulators (SLM). Here, we present a unified framework comprising two innovative components to fully address these algorithmic challenges: (1) a path-planning module that employs a supervised learning approach using a graph neural network combined with a modified auction decoder, and (2) a potential-generation module called the phase and profile-aware Weighted Gerchberg-Saxton algorithm. The inference time for the first module is nearly a size-independent constant overhead of ~ 5 ms, and the second module generates a potential frame with about 0.5 ms, a timescale shorter than the current commercial SLM refresh time. Altogether, our algorithm enables the assembly of an atom array with 10^4 qubits on a timescale much shorter than the typical vacuum lifetime of the trapped atoms.

Altermagnetism generates exchange-type spin splitting without net magnetization and, in its $\it d$-wave form, resembles the angular symmetry of unconventional $\it d$-wave superconductivity. Whether this correspondence bears directly on superconducting instabilities in real correlated materials remains open. Here we study the quasi-two-dimensional vanadium oxychalcogenide CsV$_2$Se$_2$O (CVSO), a square-net $\it d$-wave altermagnet candidate, through combined experimental and theoretical investigation of its lattice structure, electronic structure and transport properties. At ambient pressure, CVSO is a weakly insulating parent state with a density-wave-like anomaly near 100 K, and its bulk properties are most consistent with a G-type compensated antiferromagnetic background. Under compression, the density-wave-like feature is suppressed, the magnetoresistance evolves from predominantly negative to positive, and a superconducting-like resistive downturn emerges below about 3 K. This low-temperature anomaly is reproducible across samples and pressure media, and is suppressed by magnetic field. Room-temperature X-ray diffraction reveals no symmetry lowering, whereas does show a pronounced compressibility anomaly over the same pressure range. CVSO thus reveals a pressure-tuned phase diagram in which a reconstructed weakly insulating parent state gives way to strange-metal-like transport and superconducting-like behavior, echoing broader phenomenology associated with unconventional superconductors, including cuprates and nickelates.

We classify superfusion categories describing two-dimensional fermionic systems equipped with the universal fermion-parity symmetry, implemented by a topological defect line (TDL) $Z$, and an additional $\mathbb{Z}_2$ flavor symmetry generated by a $W$ TDL. Depending on whether $W$ is m-type or q-type, its fusion rules lead to three distinct classes, and solving the super-pentagon equations yields 16 consistent superfusion categories. These are labeled by invariants $(\nu_W,\nu_Z,\nu_{WZ})$, which determine the $\mathbb{Z}_8$ anomaly classes of the symmetries generated by $W$, $Z$, and $WZ$. We also provide explicit realizations using multiple Majorana fermions and comment on implications for fermionic CFTs and gapped phases.

We construct effective $\mathrm{U}(2)$ Chern-Simons-Ginzburg-Landau theories for Abelian and non-Abelian fractional quantum Hall hierarchies for those which had previously been described only through categorical data or trial wavefunctions. Our framework captures both Abelian hierarchy states built on half-filled Pfaffian-type parents and non-Abelian hierarchies emerging from Abelian states. It reproduces all filling fractions obtained from wavefunction and categorical constructions and, moreover, uniquely determines the corresponding topological orders. We also identify an intriguing particle-hole symmetry relating two hierarchy sequences, one built on a trivial insulator and the other on the $\nu=1$ integer quantum Hall state, which respectively generate the Read-Rezayi sequences and their particle-hole conjugates under the same hierarchy construction.

We analyze non-invertible topological interfaces and defects in the two-dimensional compact boson, focusing on the more exotic ones obtained by gauging continuous symmetries with flat connections on a half-space. These include interfaces between mutually irrational radii and T-duality symmetries at arbitrary boson radius. Using the modified Villain discretization on both a Euclidean two-dimensional square lattice and a quantum one-dimensional chain, we show that all these topological interfaces survive discretization and give rise to non-compact edge modes localized at the defect sites. Such non-compact edge modes imply a continuous defect spectrum and an infinite quantum dimension. In the special case of rational radii, we show how the defect action or Hamiltonian can be modified in order to compactify the edge modes and produce more standard defects with finite quantum dimension.

The thermally reversible phase transitions in aqueous solutions of the triblock copolymers known as Pluronic and their related textures are well-researched. However, their corresponding rheological properties are less studied. In particular, their high-temperature behavior is difficult to access with classical rheology. Here we demonstrated that Diffusing Wave Spectroscopy (DWS)-based microrheology allows us to study the phase transition and the associated viscoelastic properties of Pluronic F127 solutions for temperatures from 5 C to 80 C. From the measured intensity-autocorrelation functions we can extract effective viscosities and determine the critical micellization temperature and concentration. Moreover,the high EO/PO (arm-to-core) ratio of F127 and its polydispersity play a critical role in the high-temperature re-entrant liquid phase, due to decreasing solubility of PEO along with the dehydration of the PPO core. The microscopic viscoelastic moduli G'({\omega}) and G''({\omega}) help to determine these phase transitions and provide mechanical properties in the solid phase that are not readily accessible with standard multi-particle tracking techniques due to limited Brownian motion.

Topological stabilizer codes, such as the toric and surface codes, are leading candidates for fault-tolerant quantum computation. While their decodability under stochastic noise has been extensively studied, the effects of coherent errors, which involve quantum interference, remain less explored. In this work, we study the decodability of toric codes on honeycomb and square lattices subject to $X$- and $Z$-type coherent errors generated by the $X$- and $Z$-rotations on each qubit. We establish a duality between these decoding problems and 1+1D monitored dynamics of non-interacting Majorana fermions. This duality shows that the Altland-Zirnbauer symmetry class of the dual Majorana dynamics governs the universal structure of the decodability phase diagram. We show that the honeycomb-lattice toric code (hTC) with $X$-type error is dual to class-DIII dynamics, while the hTC with $Z$-type error and the square-lattice toric code (sTC) with both error types are dual to class-D dynamics. The key distinction arises from time-reversal symmetry. In class DIII, the generic transition out of the decodable phase is dual to a measurement-induced transition between dynamical phases with area-law and logarithmic entanglement scaling. In contrast, in class D, the generic decodability transition corresponds to a transition between two topologically distinct area-law phases. To explore these transitions in microscopic models, we consider hTC and sTC with $X$-type errors as representatives and introduce a minimal two-parameter coherent error model with spatially varying rotation angles. Using analytical and numerical methods, we map out the decodability phase diagrams and characterize the universal behavior of the transitions. We find that the decodability of sTC is more vulnerable to spatially varying coherent errors than uniform ones.

We analyze mesoscopic electronic transport in a Chern mosaic: a regular pattern of domains whose electronic bands carry differing local Chern numbers. An example platform where a Chern mosaic can arise is a moir\'e heterostructure, where variations in the local moir\'e parameters can produce such domains. We compute resistances at linear response for a variety of domain wall network geometries at zero temperature and magnetic field. Simple domain configurations can exhibit zero, integer, or fractional multiples of the quantum of resistance in both the longitudinal and transverse (Hall) responses. Our simple semi-classical analysis provides a useful computational method and comparative catalog for ongoing experiments in two-dimensional topological materials.

Overcoming the limitations of current nanofabrication techniques to achieve nanoscale feature sizes is essential for achieving new regimes of light-matter interactions at extreme frequencies and length scales. Here, we demonstrate a scalable nanofabrication platform capable of producing in-plane feature sizes down to 1.75 nm, pushing the boundaries of current top-down nanofabrication techniques. Using precise thickness control of atomic layer deposition (ALD) and employing widely spaced oxide nanofins, we transform conventional ALD into a surface structuring method that produces nanolaminates with sub-10 nm periodicities over large areas. The resulting nanostructures can be used as a one-dimensional gate array to control charge carriers in two-dimensional materials. As an initial demonstration, we integrate the platform with graphene and perform electron transport measurements. In the presence of the gate array enabled by the nanolaminate, we observe satellite Dirac peaks consistent with band-structure modulation, suggestive of quantum-confinement effects. Our platform paves the way for exploring previously inaccessible regimes of nanoscale light-matter interactions, holding significant promise for applications in short wavelength optics, electronics, and polaritonics.

Communications Physics, Published online: 11 April 2026; doi:10.1038/s42005-026-02588-6

Coupling tailored electromagnetic fluctuations to materials provides a resource for controlling correlated quantum matter. By structuring the frequency, spatial, and modal distribution of fluctuations through a new generation of cavity quantum materials, vacuum and thermal spectra can shift phase boundaries and stabilize or suppress orders. This review organizes the field around a fluctuation-focused perspective, surveying a practical design toolbox and recent milestones, and outlining theory-experiment challenges in realistic, multimode, beyond-long-wavelength regimes. We highlight photonic observables and map opportunities for equilibrium and driven control across superconducting, magnetic, moire, and topological platforms.

Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs formed by Zinc cations and imidazolate linkers exhibit a remarkable degree of polymorphism, which can be modulated by varying synthesis parameters or thermodynamic conditions (i.e., temperature and pressure). Computer simulations provide a unique way of studying these materials and their phase transitions from the microscopic standpoint, revealing their underlying molecular mechanisms. However, studying these mechanisms requires to be able to classify the phase of each molecular entity in an agnostic and automatic fashion, which is particularly challenging when the two phases involved are structurally very similar. In this work, we systematically study neural network classifiers to classify ZIF phases on-the-fly during molecular dynamics simulations. We test a variety of input features, differing both in the dimensionality and nature of the descriptors and in the kind of force field used for building the training/testing database. We reveal that even with low-dimensional descriptors the classification is highly accurate, while the use of high-dimensional descriptors leads to an even better performance. Training the classifier with configurations coming from different force fields we can remove force field bias and enhance the classifier performance and general applicability. Finally, we apply our classifiers to reveal mechanistic details of the ZIF-4-cp $\xrightarrow{}$ ZIF-4-cp-II phase transition.

Many-body topological quantum states host exotic quantum phenomena and lie at the forefront of developing next-generation quantum technologies. Recently emerged neural network wavefunction methods have established themselves as a powerful computational framework for accessing these states, enabling the variational machine learning calculation of the system's ground state wavefunction. However, reliable computation of topological invariants remains an open challenge when the whole deterministic energy spectrum is not available. In this work, we introduce a robust approach to determining topological invariant based on simulating the charge pumping process, by monitoring the response of polarization upon flux insertion. By applying this method, we accurately extract the Chern numbers for Abelian fractional Chern insulators. Our approach also enables the first neural-network-wavefunction-based identification of anomalous composite Fermi liquid states. Our work resolves a key bottleneck in applying neural network wavefunctions to correlated topological matter, and the method proposed is also generally applicable to other many-body approaches, thereby opening up new avenues for future research in this field.

arXiv:2604.04089v2 Announce Type: replace-cross Abstract: Large language models (LLMs) can generate code rapidly but remain unreliable for scientific algorithms whose correctness depends on structural assumptions rarely explicit in the source literature. We introduce a multi-stage LLM-assisted workflow that separates theory extraction, formal specification, and code implementation. The key step is an intermediate technical specification -- produced by a dedicated LLM agent and reviewed by the human researcher -- that externalizes implementation-critical computational knowledge absent from the source literature, including explicit index conventions, contraction orderings, and matrix-free operational constraints that avoid explicit storage of large operator matrices. A controlled comparison shows that it is this externalized content, rather than the formal document structure, that enables reliable code generation. As a stringent benchmark, we apply this workflow to the Density-Matrix Renormalization Group (DMRG), a canonical quantum many-body algorithm requiring exact tensor-index logic, gauge consistency, and memory-aware contractions. The resulting code reproduces the critical entanglement scaling of the spin-$1/2$ Heisenberg chain and the symmetry-protected topological order of the spin-$1$ Affleck--Kennedy--Lieb--Tasaki model. Across 16 tested combinations of leading foundation models, all workflows satisfied the same physics-validation criteria, compared to a 46\% success rate for direct, unmediated implementation. The workflow reduced a development cycle typically requiring weeks of graduate-level effort to under 24 hours.

Combining X-ray diffraction with density-functional theory and electron topology calculations we found that pressure substantially modifies the bonding in K2Zn(IO3)4.2H2O. We discovered that under compression there is a progressive change from primary covalent I-O bonds and secondary halogen I-O interactions towards O-I-O electron-deficient multicenter bonds. Because of this, iodine hypercoordination converts IO3 trigonal pyramids towards IO6 units. The formation of these IO6 units breaks the typical isolation of iodate molecules forming an infinite two-dimensional iodate network. Hypercoordination influences the hydrogen atoms too, such that multicenter O-H-O bonds are also promoted with increasing pressure. We have determined that K2Zn(IO3)4.2H2O is one of the most compressible iodates studied to date, with a bulk modulus of 22(3) GPa. The pressure-induced structural changes strongly modify the electronic structure as shown by optical-absorption measurements and band-structure calculations. The band-gap energy closes from 4.2(1) eV at ambient pressure to 3.4(1) eV at 20 GPa.

This paper presents the first experimental characterisation of combined hydrogen-temperature effects in 316plus (EN 1.4420), a new austenitic stainless steel for liquid hydrogen (LH2) storage. Uniaxial tensile tests were conducted at room temperature (RT), 77 K and 20 K on uncharged and hydrogen-precharged specimens, complemented by fractography and EBSD-based quantification of strain-induced martensite (SIM). 316plus exhibited cryogenic strengthening at 77 K and 20 K by enhanced SIM formation. Hydrogen did not influence strength at RT or 77 K and caused a modest decrease (~10%) at 20 K, keeping 316plus at the upper bound of cryogenic strength for 316L. The presence of hydrogen resulted in significant reductions in ductility at all temperatures, being most severe at 77 and 20K (~40-50%). Hydrogen suppressed SIM at 20 K, but SIM fraction did not correlate with ductility reduction. Despite the combined effect of temperature and hydrogen, 316plus retained notable ductility (reduction in area ~30%).

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.

Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their interactions with surface defects and adsorbates, remain elusive. Here, we employ density functional theory with Hubbard U corrections and hybrid functionals to demonstrate that the synergistic interactions between photogenerated electron polarons and point defects are essential for enabling nitrogen reduction on TiO$_2$(110). We reveal that water adsorption promotes polaron migration from subsurface to surface sites, while subsequent water dissociation stabilizes polarons near oxygen vacancies through proton coupled electron polaron transfer (PCEpT). This surface localization of polarons is critical for effective N$_2$ adsorption and activation. Our findings are consistent with previous experimental reports utilizing EPR that confirm the presence of reduced Ti species and STM, which shows the presence of water dimers on the surface. Moreover, the simultaneous interaction between polarons and reaction intermediates facilitates polaron transfer, thereby driving the completion of the nitrogen reduction reaction. Our findings elucidate the pivotal role of surface polarons in photocatalytic nitrogen fixation and provide mechanistic insights applicable to a broad range of oxide surfaces and interfaces capable of hosting small polarons, offering new design principles for efficient photocatalysts operating under ambient conditions.

A basic challenge in experimental physics is the extraction of information related to variables that are not directly measured. The challenge is particularly severe in quantum systems where one may be interested in correlations of operators that are not diagonal in the measurement basis. In this paper we take a step towards addressing this issue in the context of Boson superfluids, where standard in-situ imaging yields only the spatially resolved density, leaving the phase field - crucial for identifying topological defects such as vortices and confirming superfluidity - indirectly encoded. Previous work has shown that the location of vortices in the phase field may be detected, but has not solved the problems of fully reconstructing the phase or identifying the charge (vortex vs. antivortex). This paper shows that a combination of a deep machine learning (ML) model and classical computer vision post-processing steps can address this gap. We use realistic snapshots of the thermal state of a two-dimensional BEC in a harmonic trap using synthetic data obtained from projected Gross-Pitaevskii equation simulations to train a U-Net-based architecture to infer the absolute values of the phase field gradients from an observed density field, and then employ a separate ML model to locate the positions of the vortex cores and a post-processing graphical analysis to determine with high accuracy the phase field, including the quantized charge of each vortex.

Resolving degenerate quantum eigenspaces - including topologically ordered ground states and frustrated magnets - requires preparing high-fidelity states that span every direction of the target manifold. Existing variational and projective algorithms do not naturally cover a multi-dimensional degenerate subspace without sequential orthogonality constraints. We introduce the quantum randomized subspace iteration (QRSI), a fully parallel construction that conjugates the Hamiltonian by independent random unitaries across as many branches as the degeneracy g, then invokes any chosen eigenstate-preparation primitive on each branch. The target subspace is identified from the resulting ensemble via standard subspace estimation, either classically through the coefficient matrix or on hardware through Gram-matrix measurements. We prove that the construction spans the full eigenspace almost surely and preserves the spectral gap exactly on every branch. For practical use, we show that these guarantees hold whenever the random rotations satisfy an anti-concentration condition over the degenerate manifold, substantially weaker than full Haar randomness. We demonstrate QRSI on the toric code, recovering all four topological ground states, and on random Hamiltonians with planted degeneracies.

We develop a unified theory for the nonadiabatic wave-packet dynamics of Bloch electrons subject to slowly varying spatial and temporal perturbations. Extending the conventional wave-packet ansatz to include interband contributions, we derive equations for the interband coefficients using the time-dependent variational principle, referred to as the wave-packet coefficient equation. Solving these equations and integrating out interband contributions yields the leading-order nonadiabatic corrections to the wave-packet Lagrangian. These corrections appear in three forms: (i) a nonadiabatic metric in real and momentum space, which we identify with the energy-gap-renormalized quantum metric, (ii) modified Berry connections associated with the motion of the wave-packet center, and (iii) an energy correction arising from spatial and temporal variations of the Hamiltonian. This metric reformulates the wave-packet dynamics as geodesic motion in phase space, enabling an analogue-gravity perspective in condensed matter systems. As an application, we analyze one-dimensional Dirac electron systems under a slowly varying exchange field $\bm{m}$. Our results demonstrate that variations in the magnitude of $\bm{m}$ are important to nonadiabatic dynamics, in sharp contrast to the adiabatic regime where directional variations of $\bm{m}$ are crucial.

Scientific Reports, Published online: 12 April 2026; doi:10.1038/s41598-026-42101-1

Scientific Reports, Published online: 12 April 2026; doi:10.1038/s41598-026-48517-z