503 papers
This study demonstrates a novel synthesis strategy for producing chirality-preferred armchair transition metal dichalcogenide nanotubes with up to 84% yield by utilizing boron nitride nanotube templates to guide the rolling-up of energetically stable zigzag nanoribbons, a mechanism confirmed through combined experimental imaging, theoretical calculations, and real-time in-situ observations.
This study predicts that hole doping reduces the coercive field in ferroelectric hafnia from 8 MV/cm to 6 MV/cm by activating a lower-energy polarization switching pathway through the Pbcm phase, thereby transforming the material from an improper to a proper ferroelectric.
Using X-ray texture and diffraction tomography, this study reveals that silica-witherite biomorphs exhibit significant variations in crystalline properties both within and between different morphologies, leading to a unified growth scheme that highlights the critical role of silicate oligomerization in their formation.
This paper establishes explicit representations of tensor functions for three-dimensional centrosymmetric point groups using only lower-order structural tensors, thereby overcoming the limitations of traditional theories that require higher-order tensors and enabling more practical constitutive modeling of anisotropic materials.
This study demonstrates that single-crystal PdTe exhibits strong second- and third-order nonlinear optical responses in both visible and terahertz regimes, driven by its topological surface states and radiative photocurrents, positioning it as a promising material for advanced sensing, frequency mixing, and beam focusing applications.
This paper proposes a sensor-free, self-regulating thermal switch utilizing the anomalous Ettingshausen effect in DyCo, where a temperature-driven spin reorientation transition induces a two-order-of-magnitude contrast in anomalous Nernst conductivity due to Berry curvature hot spots, enabling robust thermal control without external electronics.
The paper introduces Matlantis-PFP v8, a universal machine learning interatomic potential trained on the more accurate r2SCAN functional rather than PBE, which achieves systematically improved agreement with experimental data and high-accuracy references across diverse chemical domains without requiring domain-specific fine-tuning.
This paper presents two novel microfluidic platforms—one utilizing pillar arrays and the other employing a custom Pt-coated PMMA photomask—for the in situ micropatterning of PEGDA-PEG hydrogels to enable precise control and tracking of molecular diffusion for diverse applications ranging from biosensing to drug delivery.
This paper introduces a ReAct-based LLM agent framework that autonomously designs high-entropy alloy compositions by iteratively querying a calibrated XGBoost surrogate, demonstrating superior performance over Bayesian optimization and random search in discovering diverse, experimentally viable phases while aligning its reasoning with empirical phase distributions.
This study utilizes atomistic field theory and molecular dynamics simulations to demonstrate that electron transfer in contact electrification is partly driven by a surface dipole-induced nonlinear potential field and a separation-dependent potential barrier, offering new insights into the fundamental mechanisms of triboelectric charge transfer.
This paper proposes a universal theoretical framework using twisted homobilayers of -valley square-lattice systems, specifically identifying ZnF as a promising candidate to simulate the effective models of high-temperature superconductors like cuprates and iron-based materials by realizing single-orbital and multi-orbital Hubbard models within their moiré bands.
This study demonstrates that isotopically enriched cubic boron arsenide exhibits record-high optical phonon coherence below 100 K due to the near-elimination of three-phonon scattering, with high-resolution spectroscopy revealing that defect scattering is negligible compared to isotope scattering in determining phonon linewidths.
This study demonstrates that a chiral spin crossover polymer exhibits thermally switchable circular dichroism linked to Fe 3d electronic reorganization and displays charge transport dominated by ionic migration rather than electronic carriers.
High-resolution thermal conductivity measurements on high-quality UTe single crystals reveal a fully gapped superconducting state with a pseudo point-nodal structure, where gap minima approach but do not reach zero, thereby resolving conflicting reports on the gap anisotropy and excluding non-unitary mixing of pairing symmetries.
Through precise molecular beam epitaxy synthesis of MnBi2Te4 thin films, researchers demonstrated that controlling layer thickness induces a striking even-odd dependence in the anomalous Hall effect, where odd layers exhibit robust non-compensated antiferromagnetism and even layers show minimal response, offering a pathway toward realizing the zero-field quantum anomalous Hall effect.
Using temperature-dependent angle-resolved photoemission spectroscopy, this study reveals that the nearly commensurate to incommensurate charge density wave transition in 1T-TaS2 is driven by a momentum-dependent loss of electronic coherence and spectral weight redistribution rather than a conventional metal-insulator transition, offering new microscopic insights into the material's room-temperature resistivity anomaly.
The paper introduces MaterialFigBench, a benchmark dataset of 137 university-level materials science problems requiring figure interpretation, which reveals that despite improvements in multimodal large language models, they still struggle with genuine visual reasoning and quantitative analysis, often relying on memorized knowledge rather than accurately reading provided diagrams.
This study employs molecular dynamics simulations with a machine-learning interatomic potential to reveal the atomic-scale mechanisms of SiO plasma-enhanced chemical vapor deposition, elucidating how oxidant-to-silane ratios govern network formation via Si-OH condensation and how high-energy plasma species influence film stoichiometry, density, and surface roughness.
This study theoretically reveals that the strong electron-hole asymmetry in the carrier lifetime of the thermoelectric semimetal TaPdSe originates from valley-dependent electron-phonon scattering, where a soft phonon mode coupled to the valence band induces sharp scattering near the Fermi level for electrons but only moderate scattering for holes.
This paper proposes a meta-generalized gradient approximation for the exchange energy constructed explicitly within the Hartree gauge, utilizing the hydrogen atom's exchange energy density to align gauges in core and asymptotic regions, thereby enabling the formulation of density functionals at the energy density level to expand machine learning datasets and improve nonlocal functional accuracy.