528 papers
This paper proposes a multiscale computational framework to bridge the gap between molecular structure and memristive function in organic materials, examining ionic migration, redox-driven switching, and chiral conduction mechanisms to guide the design of next-generation neuromorphic hardware.
This paper presents a robust bimorph lithium niobate PMUT utilizing a 20 μm thick periodically poled film that achieves a high electromechanical coupling of 6.4% and demonstrates exceptional thermal resilience with stable operation up to 600°C and survival up to 900°C.
This study reveals that the Dirac semimetal EuAuBi exhibits complex, field-induced metamagnetic phase transitions and non-trivial spin textures, offering a unique platform to investigate the interplay between momentum-space and real-space Berry curvature effects.
This study reveals that ferroelectric bismuth monolayers exhibit a giant second-harmonic generation enhancement, reaching values up to $10^7\mathrm{pm}^2/\mathrm{V}$, which is driven by a buckling-tuned topological transition that creates Dirac electrons with ultralight effective masses and low-frequency resonances.
This study demonstrates that the sticking coefficient of Mn in GaN grown by plasma-assisted molecular beam epitaxy is highly dependent on flux conditions, being highest under N-rich environments and lowest under Ga-rich conditions.
This study demonstrates that aqueous chlorine dioxide radicals can serve as transient spin labels for poly(ethylene terephthalate), enabling the identification of plastic types and the measurement of molecular diffusion within the polymer matrix through electron spin resonance spectroscopy.
Zatom-1 is the first open-source, end-to-end foundation model that unifies generative and predictive learning for 3D molecules and materials using a multimodal flow matching objective, achieving state-of-the-art performance across domains while significantly reducing inference time and enabling positive transfer between chemical systems.
This paper presents an all-electron, numerical atomic orbital-based implementation of the quasiparticle self-consistent GW method within the LibRPA software package, which achieves stable and accurate results for molecular ionization potentials and solid-state band gaps through a space-time formalism and analytical continuation, thereby enabling large-scale calculations.
This study demonstrates efficient orbital-to-charge current conversion in CoFeB|CuO bilayers via the Inverse Orbital Hall Effect, revealing a pronounced thickness dependence that underscores the potential of transition-metal oxides for next-generation orbitronic devices.
This paper introduces TritonDFT, a multi-agent framework that automates complex Density Functional Theory workflows through expert-curated designs and Pareto-aware optimization, accompanied by the DFTBench benchmark to evaluate multi-dimensional agent capabilities.
This paper presents the first theoretical and experimental realization of two-dimensional Floquet non-Abelian band topology in photonic scattering networks, demonstrating unique multi-gap topological phenomena such as anomalous phases, Euler transfers, and non-Abelian braiding of band nodes.
Through a soft topotactic reaction, researchers synthesized NiIrO3, the first honeycomb iridate with coupled 3d-5d magnetic sublattices, which exhibits a unique ferrimagnetic order and record-breaking magnetocrystalline anisotropy and coercivity driven by the synergistic effects of lattice frustration and strong spin-orbit coupling.
This study utilizes Raman scattering spectroscopy to identify a bond-frustrated ferroelastic crossover in PrCdP, revealing a structural instability in the semiconducting CdP layers that induces crystal electric field splitting and suggests a pathway to control the non-magnetic rare-earth layers via strain-induced ferroelectricity.
This paper presents an extended macroscopic atom model that enables rapid, computationally efficient, and quantitatively accurate prediction of metal-oxide adhesion and segregation behaviors in high-entropy alloys, successfully capturing complex composition-dependent trends and solute effects that are beyond the practical reach of first-principles methods.
This paper proposes and validates a universal, field-free approach to engineer topological magnetism from 2D spin spirals by utilizing twisted antiferromagnetic bilayers, where spatially alternating magnetic domains frustrate interlayer exchange to spontaneously stabilize tunable topological spin textures in materials like NiCl2 and NiBr2.
This paper presents a versatile, low-density polyethylene-based transfer method that enables the deterministic, large-area stamping of high-quality 2D materials and heterostructures onto both flat and arbitrarily patterned substrates, facilitating the scalable fabrication of tunable optoelectronic devices.
By combining laser-driven shock compression experiments with machine-learned molecular dynamics simulations, this study reveals that titanium begins melting at 86 GPa, exhibits significant grain refinement during solid-liquid coexistence between 110–126 GPa, and retains highly textured crystalline remnants up to 180 GPa, highlighting challenges in precisely determining melt completion pressures with current experimental platforms.
This study demonstrates that controllably introducing disorder via iron cluster deposition in monolayer Fe(Te,Se) drives a superconductor-insulator transition, revealing a disorder-induced quantum phase transition characterized by the evolution from superconducting to insulating U-shaped gaps attributed to localization-enhanced Cooper pair correlations.
This study demonstrates that LaIrO is an orbital-selective spin-orbit Mott insulator where structural distortions and dimerization drive the bands to half-filling for correlation-driven Mott localization, while the bands remain band-insulating.
This paper presents a three-way coupled thermo-mechanical fracture model implemented in MOOSE to predict the damage of sintered -SiC across a wide temperature range (20–1400°C), demonstrating its accuracy through validation against experimental flexural strength and fracture toughness data while also evaluating its parallel computing scalability.