The efficiency of multi-photon emission is an important characteristic of quantum light sources. Bright multi-photon emission is desirable for high-power lighting and lasers, while its complete suppression is required for high-purity single-photon generation. In colloidal quantum emitters, multi-photon emission can vary significantly between individual particles. Resolving this heterogeneity remains challenging with conventional particle-by-particle approaches. Here, we introduce a crosstalk-suppressed SPAD-array photon-correlation approach for high-throughput quantification of multi-photon emission from more than 1000 colloidal quantum shells. By projecting two images of the same sample onto distant regions of the detector array, we avoid short-range crosstalk between detector pixels. Time gating suppresses dark-count coincidences and distinguishes individual emitters from clusters. Applying this method to quantum shells reveals a near-Gaussian distribution of biexciton emission efficiencies, with a mean of 0.55 and an estimated intrinsic standard deviation of 0.12. Intra-batch correlations between the biexciton efficiency and the particle brightness are consistent with the volume scaling of Auger quenching. These results establish SPAD-array photon correlation as a scalable route to resolve multi-photon heterogeneities in nanoparticle ensembles.

Altermagnetic $\alpha$-MnTe with Néel vector along the $y$-axis exhibits a finite anomalous Hall conductivity (AHC) and weak ferromagnetism along the $z$-axis. As already demonstrated in the bulk, there is the breaking of the C$_6$ symmetry by the in-plane Néel vector, leaving a C$_2$-type magnetic symmetry. The surface of $\alpha$-MnTe breaks the C$_2$, leaving only a time-reversed mirror symmetry with respect to the $x=0$ plane. Therefore, we demonstrate that on the surface, the interplay between breaking of the crystal symmetry and Néel vector orientation produces a reduction of the space group from hexagonal P6$_3$/mmc to orthorhombic Amm2. As a result, the surface exhibits not only a polar distortion along the $z$-axis, but also a polar distortion and a weak ferrimagnetism along the $y$-axis. To describe the surface of MnTe in an accessible way, we simplify the problem and examine the effect of the in-plane electric field in bulk MnTe. Moreover, as a doped ionic semiconductor, the properties of MnTe can be influenced by lattice polarization under an applied electric field. We investigate the interplay between the intrinsic anomalous Hall effect and lattice polarization, showing that polarization effects can substantially affect the AHC. Since the electric field breaks inversion symmetry, this contribution from the lattice polarization coexists with the non-linear anomalous Hall effect, highlighting the rich transport phenomenology of altermagnets.

Multipole-Padé approximants provide a compact representation of dynamical response functions in terms of a small number of collective modes. Here, we generalize this framework to incorporate momentum dependence across the full Brillouin zone of 2D metals by constructing a symmetry-conserving, anisotropic representation of the inverse dielectric function. This analytic form enables efficient and accurate evaluation of quantities involving dynamical screening, including spectral features and correlation energies. We construct such compact representations for a set of seven two dimensional metals spanning distinct electronic regimes, and show that a small number of dispersive plasmonic modes suffices to accurately describe the dielectric response across the full Brillouin zone, while also yielding accurate correlation energies. The proposed representation therefore establishes a direct bridge between {\it ab initio} calculations and analytical models of screening, opening new avenues for applications in condensed matter systems.

The interplay among superconductivity, magnetism, and nontrivial band topology represents one of the most compelling frontiers in condensed matter physics. The exploration of novel superconductivity in 3d transition-metal compounds, particularly the rare Cr-based systems containing strongly magnetic Cr ions, has long attracted attention owing to their unconventional pairing mechanisms that challenge conventional wisdom. Yet, Cr-based superconductors remain scarce, especially those possessing nontrivial topological character, underscoring the urgent need to uncover new members. Here we report the observation of superconductivity in pressure-amorphized Cr-based topological insulator CrP$_4$. Upon compression, CrP$_4$ undergoes an anomalous quantum phase transition from a metallic to a semiconducting-like state at around 15 GPa, driven by significant changes in the electronic structure. At approximately 70 GPa, re-metallization with superconductivity occurs alongside an irreversible amorphization. The superconducting transition temperature Tc increases monotonically with pressure, reaching 4.8 K at 141.3 GPa. Furthermore, theoretical calculations predict multiple topological phase transitions from a strong topological insulator to a trivial state and finally back to a strong topological state under pressure. Our study not only establishes CrP$_4$ as the first Cr-based amorphous superconductor but also opens a new paradigm for exploring superconducting and topological properties in amorphous materials.

We propose a phase field model able to simulate hydrogen-assisted cracking in polycrystalline materials. Within a variational framework, the model simultaneously describes crack propagation and hydrogen segregation on crack surfaces and grain boundaries together with the associated reduction in interfacial energies. In the context of hydrogen-enhanced decohesion (HEDE) mechanisms, we demonstrate the ability of the model to capture the transition from transgranular cracking to hydrogen-assisted intergranular cracking.

CeSiI is a van der Waals heavy-fermion metal recently found to exhibit unconventional superconductivity near a pressure-induced antiferromagnetic quantum critical point (QCP) at Pc =6 GPa. Here, we report a comprehensive single-crystal X-ray diffraction study of CeSiI under high pressures up to 8.3 GPa at room temperature, revealing subtle structural responses that precede pressure-driven QCP. We find that the unit-cell volume decreases smoothly upon compression without showing any structural phase transition in the investigated pressure range. Intriguingly, we observe abrupt and concurrent anisotropic responses of the lattice parameters around Pc =6 GPa, i.e., the a-axis contracts while the c-axis enlongated suddenly, with the unit-cell volume smoothily varies with pressure. Structural refinements further show that these lattice anomalies primarily originate from changes of Ce-Ce and Ce-Si bond lengths, as well as a flattening of the inner honeycomb Si layer within the CeSiI monolayer around Pc. Our findings establish an interesting case linking pressure-driven electronic transition of QCP at low temperatures to incipient structural responses at room temperature, thereby providing fresh insight into the pressure-temperature phase diagram of CeSiI.

We construct a five-state model for photoexcitation in Y6 (BTP-4F) dimers, and then solve the non-adiabtic dynamics using the Hierarchical Equations of Motion (HEOM) method. We find that triplets are populated mainly via a transiently excited \textit{intermolecular} charge-transfer singlet to triplet Frenkel exciton route; this route is not available to the monomer. Analysis of one-particle transition density matrices suggests that the charge-transfer states are spatially distinct to the Frenkel exciton states, indicating that the large spin-orbit-coupling for this transition is due to it being permitted by an associated change in orbital character. Aggregation in Y6 therefore directly enables fast and high-yield intersystem crossing. We selenise our model dimers, significantly enhancing spin-orbit-coupling, which then accelerates this charge-transfer mediated route. Looking forwards to simulations on larger aggregates, we show that, though Marcus theory gives qualitatively correct dynamics, the long-time yields are incorrect due to it missing quantum recurrences. Instead, we show that the recently developed memory-kernel projector\cite{Gestsson2025-ez} method can produce semi-classical rates directly from the HEOM equations which lead to quantitatively correct dynamics and yields.

Single-wall carbon nanotubes (SWCNTs) are narrow ribbons of graphene with atomically precise edges and a single quantum transport channel, at experimentally-relevant dopings. This makes them ideal systems to harness quantum transport straintronics (QTS), i.e. using mechanical strain to control accurately quantum transport. We present QTS data from three single-wall carbon nanotube quantum dot (SWCNT-QD) transistors over a broad range of in-situ tunable and reversible uniaxial strain ($\Delta\varepsilon_\text{mech}\approx$ 0 to 3 %). We first present the nanofabrication of the suspended SWCNT transistors whose channel lengths are $\approx$ 30 nm. The channels are strained by moving gold clamps holding firmly the nanotubes. We present detailed charge transport data, $dI/dV_{\text{B}} - V_{\text{B}} - V_{\text{G}}$ and $dI/dV_{\text{B}} - V_{\text{B}} - \Delta\varepsilon_\text{mech}$, showing a large mechanical-gating effect of the SWCNT-QDs. The precise reversibility of the data, and their agreement with QTS theory, confirms that the tubes are strained elastically. We demonstrate that the mechanical control of the QD doping is not due to capacitive-gating effects, but to quantitatively predictable bandstructure changes including a strain-tunable bandgap. This precise mechanical control of the doping and bandgap of SWCNT-QDs could find applications in qubits, condensed matter physics, and homojunction molecular transistors.

The interdiffusion of immiscible elements is generally considered both thermodynamically unfavorable and kinetically hindered. At the nanoscale, however, the mixing behavior of multielements materials often diverges from bulk equilibrium, yet a quantitative, atomically resolved description of this transformation has remained challenging. Using ex situ four dimensional atomic resolution electron tomography combined with in situ scanning transmission electron microscopy, here we reveal the atomic scale miscible transition driven by interdiffusion in immiscible PdIr nanoparticles at temperatures far below the melting point. The pathway involves surface reconstruction atom hopping at 200oC and surface flattening at 300oC, followed by a critical transition at 400oC where Ir interfacial diffusion and discrete Ir intermediates drive miscible intermixing. Upon reaching the nanoscale melting point 900oC, collective inward Ir diffusion yields the thermodynamically stable IrPd configuration. Our findings provide quantitative atomic scale insights into how metastable nanostructures evolve through distinct intermediates, offering a design framework for advanced multielement materials.

Irradiation of a material with ions can cause various defects that can lead to structural phase transitions and the modification of the material's properties. Here we study the irradiation of the epitaxyally grown thin films of the high-temperature superconductor $\mathrm{YBa_2Cu_3O_7}$ with $30\,\mathrm{keV}$ He$^{+}$ ions which leads to the expansion of the crystal lattice, decrease of the critical temperature $T_c$ and eventually transition to an insulator. Fabrication of such insulating regions with a focused He-Ion beam with a spot size of $\sim 10\,\mathrm{nm}$ is a powerful technique for fabrication of superconducting nano-devices. Using low-temperature resistivity measurements, diffraction with a nanofocused X-ray beam and atomic force microscopy, we investigated how the structure and the electric transport properties of $\mathrm{YBa_2Cu_3O_7}$ depend on the irradiation dose in a range $10$--$100\,\mathrm{ions/nm^2}$ and on the lateral size of the irradiated area in a range $30$--$5000\,\mathrm{nm}$.

Spin-orbit torque (SOT) enables the electrical manipulation of the magnetization with high speed and low energy consumption for magnetic random-access memory (MRAM) applications. Previous studies of short-pulse SOT switching have mainly focused on the nanosecond regime, whereas reports employing picosecond pulses remain scarce and have largely relied on field-assisted switching using bulky, high-power laser systems, limiting prospects for chip-level integration. Here, we introduce an all-electrical on-chip nanoplasma pulse generator capable of producing pulses as short as 6.4 ps, enabling ultrafast picosecond field-free SOT switching in magnetic trilayers. We show that reducing the pulse width lowers the writing energy by 2-3 orders of magnitude, with ultrafast Joule heating assistance playing an essential role in the enhanced efficiency of the picosecond regime. Our demonstration of ultrafast, all-electrical, and field-free SOT switching establishes the nanoplasma pulse generator as an on-chip platform for ultrafast spintronic studies, with promise for high-speed, energy-efficient, and scalable SOT-MRAM technologies.

The development of simple and scalable fabrication strategies for cost-effective electrodes is crucial to advance water splitting in alkaline water electrolyzers (AWEs). Here, we present a coating-annealing method to conformally coat a MoSx catalyst layer onto a porous Ni foam (NF) substrate. By controlling the annealing process, the composition of the MoSx layer could be tuned from MoS2 to MoS3 and its catalytic performance for hydrogen evolution reaction (HER) in alkaline media was optimized. The MoS3@NF synthesized by this method achieved industrially relevant HER current densities of 200 mA/cm2 at a low overpotential of 246 mV, maintaining stable operation for over 240 h. The MoS3@NF cathode, combined with a stainless steel anode, enabled an alkaline water electrolyzer (AWE) cell to operate steadily at 1.96 V and 1 A/cm2 for 1000 h. This performance surpasses that of most of the previously reported water electrolyzers employing MoSx-based cathodes. Our work demonstrates the potential of MoS3 (with its abundant edge-sulfur atoms serving as active sites) as a high-performance cathode material for industrial AWEs.

Melting and solidification of eutectic systems is a classical topic in physical metallurgy, yet the mechanisms at nanoscale are less investigated, due to experimental limitations in spatiotemporal resolution. The advent of \textit{in situ} STEM heating with MEMS technology has recently enabled investigation of eutectic behavior as a function of temperature, time and electrical resistivity. Using this methodology, we investigate the evolution of a nanocrystalline hypoeutectic Al--Cu alloy. Melting initiated in the hotter central region and propagated outward, with grain boundaries acting as preferred sites for eutectic liquid formation via Cu enrichment. The Al$_2$Cu phase melted prior to complete matrix melting. Liquid-state Cu redistribution over a distance of \SI{258}{\micro\metre} -- several orders of magnitude beyond solid-state diffusion limits -- resulted in Al-rich rim accumulations and Cu enrichment at the outermost edge of the observed chip region. These observations are discussed in the context of classical predictions for melting of eutectic systems.

Elastically accommodated grain-boundary sliding (EAGBS) is a plausible source of upper-mantle seismic attenuation and dispersion, yet classical theory predicts a localized Debye-like peak that is absent or only weakly expressed in dry olivine experiments. Here we test whether microstructural heterogeneity can explain this discrepancy using 2-D finite-element simulations on periodic Voronoi tessellations. We find that irregular grain geometry changes the baseline EAGBS response relative to the regular hexagonal benchmark, but increasing grain-size variance alone produces only modest changes in modulus and peak height, with little spectral broadening. In contrast, a broad distribution of grain-boundary viscosities progressively suppresses and broadens the Debye-like loss peak into a weak background spanning a wide frequency interval. This broadening arises from the superposition of many localized relaxation processes with distinct characteristic timescales and motivates a reduced-order 0-D description of the aggregate response. These results suggest that the absence of a pronounced EAGBS peak in dry olivine does not necessarily imply the absence of EAGBS mechanism itself. If grain boundaries sample a sufficiently broad viscosity distribution, the macroscopic EAGBS contribution may appear experimentally only as part of a broad attenuation background, while still remaining relevant for upper-mantle seismic attenuation and velocity dispersion.

The combinatorial design space of multilayer perovskite solar cells is vast, yet exhaustive experimental or computational screening of all possible material combinations remains impractical. Here, we integrate SCAPS-1D device simulations with machine learning to systematically explore 125 device architectures constructed from five electron transport layers (ETL), five absorbers (including lead-free double perovskites), and five hole transport layers (HTL). A representative subset of configurations is used to train a machine learning (ML) model, which predicts the power conversion efficiency (PCE) of the remaining unexplored structures. Leave-One-Group-Out cross-validation yields a Spearman rank correlation, demonstrating reliable ranking capability. SHAP (SHapley Additive exPlanations) analysis reveals that the HTL band gap, absorber band gap, and ETL electron affinity are the most influential descriptors, providing physical insights into interfacial recombination and charge extraction. The machine learning model identifies several high-performance configurations that are subsequently verified by full SCAPS-1D simulations. Among them, the device FTO/TiO$_2$/Cs$_2$AgBiBr$_6$/NiO/Ag achieves a PCE of 28.85%, and the ML-suggested structure FTO/SnO$_2$/Cs$_2$AgInBr$_6$/NiO/Ag exhibits 28.62%, outperforming a closely related literature architecture by approximately 4% absolute. Notably, eight of the top-11 structures employ the lead-free double perovskite Cs$_2$AgInBr$_6$. This work demonstrates that a physics-based, data-driven workflow combining SCAPS-1D, ML, and SHAP can accelerate the discovery of high-efficiency, environmentally friendly perovskite solar cells while providing transparent design rules. The approach is generalizable to other multilayer optoelectronic systems.

Particulate contaminants decrease the power output of solar panels, the transparency of windows, and are detrimental to microelectronics, where even a single particle can induce a short circuit. Despite significant research on particle adhesion and self-cleaning, it remains unclear when and how a drop can remove a particle from a surface, thus efficiently cleaning the surface. Here, by combining lattice Boltzmann simulations and confocal microscopy experiments, we show that at least six different scenarios arise from the complex interplay between capillary and friction forces when a drop collides with a particle. Notably, the capillary force plays a dual role in particle removal: while its tangential component always drives removal, its normal component can also hinder it. By introducing a dimensionless capillary capture parameter, we can predict particle removal across a wide range of particle and surface properties. These results provide quantitative design principles for easy-to-clean surfaces that minimize water and chemical usage.

Solid-state phase transformations in molecular crystal hydrates govern stability and functional performance across a range of applications, including pharmaceutical, agrochemical and coordination framework materials. During dehydration, these hydrates can undergo substantial structural reorganisation involving changes in molecular orientation, intermolecular interactions, and lattice symmetry. Despite extensive study, the microscopic crystallographic pathways by which such transformations proceed remain poorly understood. Here, we investigate the dynamics of solid-state dehydration of theophylline monohydrate as a model molecular hydrate using in situ low-dose scanning electron diffraction (SED). Simultaneous observations of changes in morphology and crystallographic phase and orientation mapped across single particles reveal how complete dehydration proceeds via a two-step, reconstructive topotactic solid-state transformation: anisotropic, surface-specific mass loss of material near water channel sides (suggesting the monohydrate adopts a non-centrosymmetric crystal structure) is followed by surface-localised nucleation and growth of anhydrous form II on the parent monohydrate while preserving similar molecular orientations at a common plane. By providing direct, local crystallographic insight into hydrate dehydration, this work demonstrates how surface-controlled mass loss, morphological changes, and lattice orientation jointly govern solid-state transformations in molecular hydrates. More broadly, it establishes low-dose SED as an effective approach for probing dynamic phase transformations in beam-sensitive molecular crystals.

A model for predicting the residual stress gradient in a thin film segment is developed on the basis of the theory of dislocation pile-ups. The initial shear stress within the film is relaxed via the formation of a pile-up of screw dislocations against the impenetrable film-substrate interface. Plastic strain is related to the dislocation density, leading to a fundamental equation, which links the residual stress to this density. The distribution of dislocations within the pile-up for an arbitrary, non-uniform residual stress profile is derived analytically by applying the force balance condition. This results in a singular integro-differential equation for the residual stress profile. The equation is solved numerically by a collocation method for various initial stress distributions: constant, linear, parabolic, and exponential functions. The solutions demonstrate that the established residual stress profile strongly depends on the film segment's thickness-to-width ratio and the initial stress distribution. As this ratio increases, stress relaxation becomes more effective away from the film-substrate interface. In all cases, equilibrium requires a pile-up containing dislocations with both positive and negative Burgers vectors. The total number of dislocations and their density distribution vary significantly with the initial stress profile. This model provides a critical step towards more complex models of residual stress formation in constrained material systems, specifically, thin films.

Hybrid manganese halides enable the coexistence of molecular chirality, polar order, and magnetic exchange within a single lattice. Here, we combine first-principles calculations with spin-space-group analysis to investigate the synthesized enantiomeric pair [(R)/(S)-MPA]2[MnCl4(H2O)] (MPA = beta-methylphenethylammonium). We predict that its compensated magnetic state hosts altermagnetic spin splitting in the nonrelativistic limit, and that the coupled chiral, polar, and magnetic degrees of freedom define a symmetry-related manifold. From this manifold, we derive simple sign rules for the electronic and magneto-optical response: reversing both chirality and polarity, or reversing the magnetic domain alone, inverts the spin splitting throughout the Brillouin zone, whereas reversing chirality alone or polarity alone changes the spin-splitting sign only in symmetry-selected regions. With spin-orbit coupling, reversing chirality or magnetic order flips the Kerr rotation angle, while changing the polar variant leaves it unchanged. These results reveal a chemically accessible route to translate molecular handedness into symmetry-controlled spin splitting and magneto-optical readout in hybrid manganese halides. Critically, we show that the sign and momentum pattern of the splitting are governed by the interplay of the chiral, polar, and magnetic degrees of freedom. This interplay opens the possibility to control the spin splitting through a judicious design of the organic cations, by modulating their chirality and polarity.

Graphene nanoribbons (GNRs) synthesized on metal substrates experience electronic coupling and screening from the underlying surface, which, although often weak, can modify their observed properties and complicate their transfer to device-compatible substrates. Intercalation of GNRs by self-assembled monolayers (SAMs) offers a possible route to reduce this interaction. Here, we investigate the intercalation of 7-atom-wide armchair graphene nanoribbons (7-AGNRs) on Au(111) using N-heterocyclic carbenes (NHCs). Low-temperature scanning tunneling microscopy and spectroscopy, Raman spectroscopy, and density functional theory calculations reveal that the adsorption geometry of the NHCs strongly influences the intercalation yield for GNRs. Methyl-substituted NHCs form flat-lying dimers that partially intercalate the GNRs, producing locally decoupled segments. In contrast, bulkier isopropyl-substituted NHCs form upright monomers that embed the GNRs within the monolayer, preventing intercalation. The low intercalation yield indicates that lifting the nanoribbon from the Au surface is energetically costly. These results establish molecular adsorption geometry and packing as key parameters controlling intercalation at GNR-metal interfaces, with implications for the rational design of decoupling layers for GNR-based device integration pathways.

AlScN wurtzite ferroelectrics are promising candidates for energy-efficient non-volatile memory. However, AlScN suffers from a high coercive field and reduced cycling endurance, and the limited tunability of its properties constrains further optimization. Co-doping AlScN with boron offers the promise of independently tailoring the chemical and structural properties, making AlScBN an attractive quaternary system. This material has already been explored for a few selected compositions, however, no systematic study of the full AlScBN compositional space exists. A combinatorial approach consisting of gradient deposition with HiPIMS at low temperatures of 250°C and automatic analysis of film properties allowed us to analyze a total of 850 unique samples within the AlScBN phase space. In addition to a full screening of the materials' chemical and structural properties, we fabricate and characterize combinatorial device libraries. XPS charge transfer analysis experimentally confirms that bond ionicity correlates with a reduction in the coercive field for AlScN and AlScBN systems, opposite trends are instead observed for AlBN. While the films maintain a high remanent polarization of 130-150 {\mu}C/cm2, Sc and B co-doping reduces the coercive field from 7 MV/cm to 3 MV/cm. Notably, B co-alloying lowers the amount of Sc needed to lower the coercive field, reducing reliance on this scarce element. In addition, we find that co-alloying with B, notably improves cycling endurance, which is related to a reduction in defect density. These results establish AlScBN as a scalable, CMOS-compatible ferroelectric, positioning it as an interesting alternative to AlScN.

Halide double perovskites (A$_2$BB'X$_6$) are a long-known class of materials that has recently been rediscovered for diverse applications, including photovoltaics, photocatalysis, and radiation detection. Their doubled unit cell provides immense chemical tunability, allowing the incorporation of magnetic ions and enabling access to a wide range of electronic-structure features, including different band-edge characters, alignments, and symmetries. Magnetic elements may further introduce spin degrees of freedom and magnetic behaviour, thereby broadening the functional landscape of these compounds. Here, we present the first comprehensive database of spin-polarised electronic-structure data for all halide double perovskites predicted to be stable by the recently introduced $\tau$ tolerance factor by Bartel et al. The dataset focuses on the Cs$_2$BB'X$_6$ family, with X = I, Br, Cl, and F, and includes density of states (DOS) for $>$2,500 compounds, calculated using hybrid-functional density functional theory. Among these, 719 compounds exhibit band gaps in the visible range and 118 display half-metallic character. In addition, we provide chemical-bonding analysis using \textsc{lobster}, which provides insights into orbital interactions across the dataset. To facilitate exploration, we further offer UMAP-based visualisations and an interactive app for systematic investigation of chemical composition, electronic structure, and magnetic properties.

2D electrocatalysts that enable hydrogen evolution at low overpotentials offer an attractive alternative to expensive platinum-based systems. Here, we report the growth of Janus transition metal dichalcogenide (TMD) monolayers (MLs), SeMoS and SeWS, on Au foils using chemical vapor deposition, and systematically compare their catalytic properties in the context of hydrogen evolution reaction (HER) with those of their parent TMDs. The Janus MLs exhibited significantly enhanced catalytic performance relative to the parent TMDs. Furthermore, these MLs on Au foils were subjected to sonochemical treatment in polar and non-polar solvents, in which the treatment with polar solvents led to a substantial improvement in the HER activity of Janus MLs. In particular, SeMoS MLs treated with water showed a low overpotential of ~63 mV, a Tafel slope of ~42 mV/dec, and an exchange current density of ~10$^{-3}$ mA cm$^{- 2}$, approaching that of platinum. Analyses indicate that enhanced electrocatalytic activity is associated with tensile strain induced by Au surface restructuring and the formation of defects in Janus MLs, as shown by experimental observations and by density functional theory calculations. The enhancement in catalytic performance due to sonochemical treatment emphasizes the importance of our results for developing novel catalytic systems for HER based on Janus 2D materials.

Machine learning is increasingly applied to accelerate the discovery of novel materials by exploring large compositional and structural design spaces. Yet, the scarcity of high-quality data and the frequent need for out-of-distribution prediction introduce substantial uncertainty, making the assessment of model reliability essential. In this work, we investigate uncertainty quantification as a means to evaluate model confidence in the context of permanent magnet research. In a first study, we benchmark classical and modern machine learning models for predicting intrinsic magnetic properties, focusing on the quality of their uncertainty estimates. We apply Gaussian negative log-likelihood loss and dropout-based Bayesian approximation as practical strategies for estimating predictive uncertainty. In a second study, we transfer these architectural features for uncertainty estimation to a more complex task: predicting coercivity from microstructural information using a graph neural network. Together, these studies demonstrate that uncertainty quantification not only enhances the trustworthiness of predictions but is also transferable across different modeling tasks.

The quantum anomalous Hall effect in altermagnets is difficult to realize because spin-up and spin-down states remain degenerate at the $\Gamma$ point in the nonrelativistic limit. We start from the Bernevig-Hughes-Zhang model to incorporate nontrivial band topology. We demonstrate that the combined effects of an external magnetic field, spin canting, and ferroelectric orbital hybridization lift the degeneracy at the $\Gamma$ point, enabling electric-field control of the Chern number. A minimal two-dimensional d-wave altermagnetic model with band inversion then realizes a ferroelectrically tunable Chern insulator with spontaneous spin canting. The ferroelectric polarization controls the topological phase and the orbital angular momentum, enabling a rich phase diagram with C = $\pm 1$ and C = $\pm 2$ through a Berry-curvature reorganization linked to the spin canting response and ferroelectricity. Our results establish a symmetry-consistent route to electrically tunable Chern insulating phases in altermagnetic materials, opening opportunities for low-power topological and orbitronic devices.

Earthquakes propagating faster than the shear wave-speed are commonly thought to undergo a super-shear transition upon which they discontinuously jump from the sub-Rayleigh regime to the super-shear one. The super-Rayleigh regime, i.e., the range of propagation speeds between the Rayleigh and shear wave-speeds, is regarded as "forbidden" by the two-dimensional classical rupture theory. Here, we revisit the assumptions underlying the classical theory and develop a rupture theory that takes into account the dependence of the fault strength (frictional resistance) on the slip rate. The theory quantitatively agrees with numerical simulations nearly up to the Rayleigh wave-speed. Yet, very close to the latter, two-dimensional rupture solutions change their character due to frictional rate nonlinearity and rupture continuously propagates through the "forbidden" super-Rayleigh range into the super-shear regime, without a sharp super-shear transition. These results demonstrate that frictional rate dependence, generically observed in experiments, can have profound implications for fast earthquake propagation.

Meta-structures that display axial-twist coupling can be achieved through the emerging kinematics in Kresling origami patterns. A central challenge in these structures is understanding their nonlinear mechanical behaviour, specifically their equilibrium branches and bifurcation diagrams. This involves identifying relationships between desired responses and the geometric variables that define the design space, including the Kresling polygon count, initial twist angle, height, radius, and crease lengths. As the number of constituent units increases in an n-layer chain, we track complex equilibrium branches extending into the post-critical regime under successive instabilities, including branch-point bifurcations and limit-point instabilities. This work begins by establishing the relationship between the geometric design variables and the response curves of the assembled chain by modelling the crease lines as axial-load-carrying elements. Subsequently, equilibrium branches and instabilities are systematically investigated via continuation and bifurcation analysis, beginning with the single-layer system and progressively extending to two- and three-layer configurations. Finally, a generalisation strategy is proposed to extend these findings to an n-layer Kresling chain. This strategy enables the predictive construction of equilibrium paths and the inverse design of multi-layer meta-structures, using prescribed critical points to control post-critical behaviour. It provides a foundation for the inverse design and optimisation of architected mechanical metamaterials with programmable responses.

We present a high-pressure single-crystal X-ray diffraction study of the atomically precise $\mathrm{Au}_{25}(\mathrm{PET})_{18}^{q}$ cluster ($q=-1,0$) up to 10 GPa under strictly hydrostatic conditions. Our crystallographic analysis provides direct evidence for the pressure-induced phase transitions previously suggested by spectroscopic studies. Structural refinements reveal that the cluster accommodates compression through the reorganization of the flexible ligand shell and secondary distortions of the staple motifs, while the $\mathrm{Au}_{13}$ icosahedral core remains intact. Notably, the internal Au-Au distances exhibit a monotonic contraction that quantitatively mirrors the compressibility of bulk gold. This invariant rigidity at the sub-nanometer scale demonstrates that the fundamental stiffness of the metallic bond is preserved regardless of size. Our findings reconcile previous contradictions in the elasticity of metal nanostructures by isolating the intrinsic mechanical response of the gold kernel from extrinsic structural and experimental artifacts.

Current-induced spin-orbit torque has emerged as a powerful technique for manipulating magnetization switching of ferromagnet/nonmagnet (FM/NM) based memory cell. By investigating nonequilibrium spin torque effect in a van der Waals heterobilayer, trigonal $\text{Cr}_{3}\text{Te}_{4}/\text{PtTe}_{2}$, the first-principles quantum transport calculations are applied to determine both local spin induction, resulting from Rashba-Edelstein effect in the FM layer, and spin current injection, flowing from the NM to the FM layer. Our work reveals that local spin induction significantly generates the fieldlike torque, which primarily governs the switching current in systems with strong in-plane magnetic anisotropy. Our work emphasizes the importance of optimizing spin Hall effect in the NM layer for perpendicular magnetic anisotropy (PMA)-based magnetization switching and maximizing the Rashba effect in the FM layer for in-plane magnetic anisotropy (IMA)-based switching.

Molecular hydrides have attracted relatively less attention in the search for high Tc superconductors because their hydrogen quasi-molecular units tend to be electronically inactive for superconductivity. In contrast, hydrogen rich compounds under high pressure have been widely considered strong candidates for achieving room-temperature superconductivity. However, their dependence on extreme pressure conditions significantly constrains their practical applicability. This work investigates hydrogen-rich superconducting materials that may be stable under ambient pressure conditions. Motivated by recent studies on the MgZrH2n family, a LiMgZr2H12 structure with Pmmm symmetry was designed. The mechanical, thermodynamic, and dynamical stability of the compound, together with its electronic and optical properties, were systematically investigated using first-principles calculations. Li doping in LiMgZr2H12 significantly increases the hydrogen derived contribution near the Fermi level (EF) and strengthens the electron-phonon coupling constant ({\lambda}) compared with MgZrH6. LiMgZr2H12 exhibits a critical temperature of 72.76 K at ambient pressure, which is further enhanced by applying pressure. At 10 GPa the critical temperature increases to 77.3 K. Elastic property analysis shows that the material remains mechanically stable over the pressure range studied (0-10 GPa). It also behaves like a ductile material suitable for current carrying applications. The material has a high machinability index, which is much higher than that of stainless steels. In addition, LiMgZr2H12 exhibits a gravimetric hydrogen storage capacity of 5.36 wt%, indicating its potential as a promising candidate for hybrid hydrogen storage technologies. This work offers a new direction for designing high-Tc hydrides at ambient conditions.