503 papers
This paper presents a first-principles method for constructing Newns-Anderson Hamiltonians via projection operator diabatisation of Kohn-Sham DFT data to accurately model chemisorbed hydrogen on Al, Cu, and Pt surfaces, revealing that the widely used wideband limit approximation is valid for Al but insufficient for Cu and Pt.
This paper advocates for the integration of agentic AI, machine learning workflows, and self-driving laboratories with high-throughput experimentation to create a virtuous, data-driven cycle for accelerating catalyst design, mechanistic understanding, and scale-up across diverse catalytic systems in chemical reaction engineering.
This paper derives and explicitly characterizes the complete set of universal displacement fields for all 48 material symmetry classes in three-dimensional linear strain-gradient elasticity, revealing that while high-symmetry classes retain classical universal displacements, lower-symmetry classes impose stricter higher-order differential conditions that reduce these families to proper subsets.
This paper reports the discovery of a new, unreported crystal structure type in GdNiSn4 using traditional experimental methods, demonstrates that current AI-based material generation models fail to predict it, analyzes its stability through electronic and steric factors, and highlights its complex magnetic properties.
This paper demonstrates that an active learning framework based on Gaussian process Bayesian optimization can efficiently optimize the pulsed laser deposition of LaVO to produce high-quality, phase-pure films while simultaneously revealing fundamental insights into the non-equilibrium defect formation mechanisms governing complex oxide growth.
This paper reports the successful synthesis of the first thin films of the ferromagnetic insulator Y2V2O7, demonstrating that they retain bulk-like magnetic transition temperatures while exhibiting a tunable magnetic anisotropy shift from in-plane to out-of-plane due to strain relaxation, thereby paving the way for strain-engineered topological magnon devices.
Neutron scattering reveals that MnTiO₃ undergoes a sequence of magnetic transitions from G-type antiferromagnetic order to a noncollinear structure at lower temperatures, driven by intrinsic lattice buckling that induces exchange anisotropy and a complex interplay of competing magnetic interactions.
This study demonstrates that stacking misfit layered chalcogenides with 1H-TaS induces anisotropic symmetry breaking in the charge-density wave state through a nonlinear coupling with the uniaxial moiré potential, while leaving the material's s-wave superconductivity largely unaffected.
This study demonstrates that mechanically twisting a hexagonal boron nitride homobilayer can modulate embedded quantum emitters at room temperature, achieving over 30 nm of spectral tunability through twist-controlled interlayer coupling.
This study demonstrates that a localized gold-MoTe2 interface induces symmetry breaking and spin splitting, enabling the generation and continuous electrical tuning of circular photocurrents in centrosymmetric 2H-MoTe2 via the circular photogalvanic effect.
This paper introduces MSS, a novel algorithm that generates multi-sphere representations of complex-shaped particles for DEM simulations, offering superior shape approximation accuracy at lower computational costs compared to existing methods.
This paper presents a Ginzburg-Landau theory demonstrating that electrostrictive coupling between polarization and elastic displacement in cubic BaTiO generates a central peak in displacement correlations and induces singularities in frequency-dependent elastic moduli, sound velocity, and attenuation near the ferroelectric transition.
This paper proposes a refined classification of magnetic textures using differential geometry by introducing geodesic and torsional scalar spin chiralities to fully characterize noncoplanar states, and demonstrates that the geodesic scalar spin chirality induces novel emergent band asymmetry and nonreciprocal responses as a purely orbital quantum geometric effect.
This paper introduces Spectra-Scope, an open-source AutoML framework designed to automatically characterize material properties from spectroscopic data using interpretable machine learning models, thereby addressing challenges in model reliability and enabling users to uncover the physical processes behind spectral features.
This study employs first-principles calculations to demonstrate that the MoTe2/CrSBr van der Waals heterostructure features a stable type-II band alignment and a built-in electric field that collectively enable the formation of interlayer excitons with significantly extended lifetimes (18–45 ps), positioning it as a promising platform for next-generation optoelectronic applications.
This paper demonstrates the reversible, non-volatile electric-field switching of chiral phonon angular momentum in ferroelectric BaTiO3, verified through circular dichroic resonant inelastic X-ray scattering and first-principles calculations, establishing a robust mechanism for phonon-based information and energy technologies.
This paper validates the constant mean free path and constant relaxation time approximations for calculating metal resistivity by explicitly treating electron-phonon interactions and demonstrating that these assumptions remain reasonable even for metals with highly anisotropic Fermi surfaces.
This paper presents a theoretical framework demonstrating that hyperbolic phonon polaritons in anisotropic 2D materials, such as -MoO, can mediate and enhance long-range, highly directional mid-infrared energy transfer between dipoles at room temperature, extending interactions far beyond the near-field limits of conventional platforms.
This study demonstrates that photoemission orbital tomography can effectively determine the geometric structure of organic semiconductor films up to eight layers thick by revealing how the crystal lattice and molecular tilt evolve from a surface-templated monolayer to the bulk structure of -sexithiophene on Cu(110)-p($2\times1$)O.
This paper demonstrates that spin inertia, when coupled with angular-momentum-breaking interactions like pseudodipolar forces in a honeycomb ferromagnet, hybridizes precessional and nutational magnons to open topological gaps and generate chiral edge states, establishing a new route for engineering topological phases in magnetic materials.