528 papers
This study overturns long-standing scaling limitations by demonstrating robust, wearless structural superlubricity with near-zero friction coefficients at the macroscale within single graphite and graphite/MoS contacts, establishing a paradigm-shifting platform for next-generation mechanical systems.
This paper introduces a web-based interactive tool that enhances SDTrimSP workflows by enabling the visualization, comparison, and automated parameter conversion of static, dynamic, and crystalline ion implantation simulations, demonstrated through nitrogen ion implantation into vanadium.
Using terahertz spacetime metrology, the study reveals that the Drude weight in mono- and bi-layer graphene exceeds non-interacting predictions due to many-body interactions coupled with the Dirac fermions' pseudospin wave function structure, demonstrating how single-particle electronic properties directly influence collective excitations in quantum materials.
This paper proposes an integrated ML-LCA framework that unifies upstream AI-driven materials discovery with downstream lifecycle assessment to enable the simultaneous optimization of performance and sustainability, thereby shifting the paradigm from post-synthesis evaluation to sustainable-by-design material creation.
This paper presents a novel method for fitting interatomic potentials by incorporating high-temperature Gibbs free energy data via Hamiltonian thermodynamic integration, a strategy validated on Ni and Fe-O systems that effectively complements conventional fitting techniques for structural and elastic properties.
This study demonstrates that self-assembled CsPbBr3 quantum dot superlattices exhibit room-temperature collective blinking and photon bunching driven by exciton-biexciton cascade emission, establishing them as a scalable platform for quantum light generation and many-body optical phenomena.
This paper presents an analytically solvable minimal model and a corresponding *ab initio* numerical approach to demonstrate that while magnon-phonon coupling yields comparable Gilbert damping in both bulk and monolayer magnetic insulators, non-Gilbert damping from four-magnon scattering is strongly enhanced in two dimensions and becomes independent of spin-orbit coupling, a framework validated against materials like YIG and CrSBr.
By combining inelastic scattering experiments with *ab initio* calculations, the study reveals that an anomalous softening of a specific oxygen phonon mode in LaCoO provides momentum-resolved evidence for dynamic correlations between high-spin and low-spin Co states, directly linking spin-state fluctuations to lattice dynamics.
This study designs a novel family of tunable 2D kagome boron-sulfur monolayers (, , and ) that feature Dirac cones positioned at the Fermi level with high Fermi velocities and spin-orbit coupling-induced bandgaps, demonstrating significant potential for future electronic applications.
The paper introduces MAD-1.5, a highly curated and standardized dataset covering 102 elements with consistent r²SCAN DFT calculations, which enables the development of the PET-MAD-1.5 model achieving exceptional accuracy and stability for universal atomistic machine learning.
This study utilizes calculations to demonstrate that the quasiparticle level alignment in anthracene-MoS2 heterostructures critically depends on molecular orientation and surface coverage, transitioning from type-I to type-II alignment as the system shifts from sparse, horizontal adsorption to dense, head-on packing.
This paper introduces GET-SEI, a general framework combining graph contrastive learning, extended dynamic mode decomposition, and transition path theory to automatically characterize local atomic environments and quantify lithium transport kinetics and pathways across diverse solid-state electrolyte/lithium metal interfaces for targeted SEI engineering.
This study demonstrates that a robust nanofabrication protocol restoring atomic-scale purity to epitaxial graphene on SiC enables the emergence of macroscopic excitonic coherence in HMTP overlayers, revealing a Davydov-split vibronic manifold where a dark excitonic branch dominates radiative relaxation via a polaron-mediated pathway.
This paper introduces an all-optical imaging modality that achieves 100-attosecond temporal and 200-nanometer spatial resolution to directly visualize the spatiotemporal evolution and vector electric field lines of light within a widefield transmission microscope, enabling the observation of ultrafast scattering dynamics and pulse broadening in MoTe2 that are inaccessible via standard simulations.
Density functional theory calculations reveal that the BCa cluster adopts a global minimum structure where two calcium atoms stabilize a single boron ring through significant charge transfer and multicenter bonding, establishing a prototypical example of non-transition metal stabilization in aromatic boron systems.
Large-scale molecular dynamics simulations suggest that the formation of nitrogen Frenkel pairs provides a plausible intrinsic mechanism for the superlinear high-temperature heat capacity of uranium mononitride, with defect-driven contributions reaching up to ~10 J/(mol-K).
First-principles calculations reveal that monolayer CrSBr exhibits significant thermal anisotropy (with a ratio of approximately 1.8) driven by phonon velocities and lifetimes, which can be further tuned by controlling flake size to suppress long mean free path phonons.
First-principles calculations reveal that epitaxial strain induces distinct structural transitions in (111)-oriented (LaMnO)(SrMnO) superlattices, where the thickness-dependent response of oxygen octahedra tilt patterns ( vs. ) and the resulting interplay between charge, spin, and lattice distortions are particularly pronounced in the case under tensile strain.
This study demonstrates that bulk single crystals of the triplet superconductor uranium ditelluride (UTe) exhibit an intrinsic, electrically controllable memory effect where magnetic-field-tuned current pulses switch the material between metastable states of distinct critical currents, offering a promising pathway for ultralow-power superconducting memory in cryogenic computing.
This paper presents a nucleation-based framework that integrates first-principles energetics with classical nucleation theory to predict and rationally control the synthesis of metastable polymorphs in vapor deposition by identifying reaction driving force and precursor flow rates as critical kinetic handles for phase selection.