528 papers
This study demonstrates the industrially scalable synthesis and characterization of high-density UB-UBC composites, revealing their superior uranium loading and promising oxidation resistance as advanced accident-tolerant nuclear fuel candidates.
This paper proposes a minimal electrostatic theory based on solvation entropy and the extended Born equation to quantitatively explain the large Seebeck coefficients in liquids, identifying key factors such as ion valence, cationic radius, and the temperature dependence of the dielectric constant as crucial determinants of the response.
This paper presents an implementation of an electron temperature-dependent interaction potential for copper within a two-temperature model molecular dynamics framework, introducing a specific algorithm to ensure energy conservation and addressing pressure relaxation effects caused by electron temperature gradients following laser irradiation.
This paper introduces a compact, modular memristor model that integrates volatile memory, synaptic-like plasticity, and a principled Laplace transform-based mapping to accurately simulate complex neuromorphic dynamics validated against experimental polymeric memristor data.
This paper derives a new extended dynamical density functional theory (EDDFT) for nonisothermal binary systems by incorporating momentum and energy densities via the Mori-Zwanzig-Forster projection operator technique, thereby enabling the description of both diffusive and convective dynamics while yielding exact functionals for hard spheres and correctly predicting the speed of sound.
This paper presents a systematic study of few-layer -MoTe that correlates superconducting properties with material parameters and band structure, revealing that highly hole-doped bilayer samples exhibit conventional phonon-mediated -wave pairing.
This study presents the first optical characterization of a stable, quasi-freestanding gold monolayer formed by intercalating gold between graphene and SiC, revealing that its modified electronic structure supports mid-infrared plasmon-polaritons with a Drude weight nearly double that of bulk gold, thereby establishing it as a viable two-dimensional metal for nanoscale photonics and electronics.
This paper generalizes an ab initio quasi-harmonic approach to characterize the thermoelastic, piezoelectric, and pyroelectric properties of polar solids with internal degrees of freedom, demonstrating its application to wurtzite ZnO by comparing the Zero Static Internal Stress Approximation and Full Free Energy Minimization frameworks across various temperatures and pressures.
This paper introduces X2DB, an open infrastructure that consolidates fragmented experimental and computational data on 370 realized 2D materials to enable data-driven discovery and predictive synthesis of novel 2D systems.
This paper introduces and experimentally validates the concept of "domain-direct band gaps" through first-principles calculations on twisted diamond, revealing a material where extended 2D manifolds of the conduction-band minimum and valence-band maximum create a direct gap with unique anisotropic carrier dynamics and enhanced optical absorption.
This Perspective argues that metal-organic frameworks (MOFs) offer a uniquely tunable chemical platform for engineering the specific lattice symmetries required to realize and control altermagnetism, thereby advancing the development of spintronic materials beyond traditional inorganic crystals.
This study presents an inverse-design framework combining genetic algorithms with frequency-domain micromagnetics to successfully discover unconventional two-dimensional magnonic crystal structures featuring large band gaps, thereby addressing the challenges of optimizing complex lattice geometries for targeted spin-wave properties.
This paper introduces GeoDVF, a geometry-adaptive deep variational framework that jointly optimizes neural network-parameterized order parameters and trainable domain sizes to eliminate artificial stress and robustly discover stable and metastable ordered phases in the Landau-Brazovskii model from random initializations.
This study demonstrates the fabrication of amorphous molybdenum silicide (MoSi) superconducting shells on individual Ga2O3 nanowires via magnetron co-sputtering, achieving an optimized critical temperature of 7.25 K to enable scalable quantum device applications.
This paper introduces "Ara," an LLM-based agentic workflow that leverages chemical priors to efficiently navigate the design space of covalent organic frameworks, successfully identifying durable and active photocatalysts for solar hydrogen production with significantly higher hit rates and faster convergence than random search or Bayesian optimization.
This study demonstrates the epitaxial growth of quasi-free-standing rhombohedral 3R-WSe2 bilayers on a cubic W(110) substrate via selenium passivation, confirming their intrinsic ferroelectric stacking and unique electronic properties through combined experimental and theoretical analysis.
This paper introduces a multi-fidelity machine learning framework incorporating global defect charge embeddings to accurately model charged point defects in Sb2Se3, enabling the prediction of stable structures and charge-transition levels at a fraction of the computational cost of direct quantum mechanical calculations.
This paper demonstrates that focused ion beam irradiation of metastable FeNi thin films induces a localized fcc-to-bcc phase transformation, enabling the precise patterning of ferromagnetic nanostructures with controllable crystallographic orientations and magnetic easy axes driven by residual lattice strain.
This study combines first-principles calculations and Raman spectroscopy to investigate the lattice dynamics of TaTe, NbTe, and their solid solutions, revealing that a specific high-frequency vibrational mode dominated by transition-metal motion exhibits unique intensity redistribution rather than frequency shifts, suggesting its short-range character and relevance to the charge density wave-driven lattice distortion.
This theoretical study demonstrates that pulse-duration-sensitive high harmonic generation in the chiral Weyl semimetal RhSi not only extends to higher photon energies by promoting multi-band excitations but also enables the synthesis of attosecond locally chiral light with pronounced circular dichroism, offering a pathway toward compact chiral light sources and topological electronics.