434 papers
This paper introduces an efficient framework combining the Clausius-Clapeyron equation with the quasi-harmonic approximation to calculate low-temperature phase boundaries with minimal computational cost, demonstrating its accuracy and versatility by constructing the silica phase diagram using both density functional theory and machine-learned interatomic potentials.
This paper analyzes the limitations of using the Smakula-Dexter formula for accurately determining Cr4+ concentrations in Cr4+:YAG materials due to uncertainties in oscillator strengths and spectral deconvolution, and proposes a new approach based on survey absorption spectra to overcome these conceptual difficulties.
This paper introduces a time-resolved spontaneous Raman spectroscopy technique with sub-wavenumber spectral and few-hundred-picosecond temporal resolution to successfully resolve subtle transient electron-phonon coupling parameters and carrier recombination dynamics in lightly boron-doped silicon.
The paper introduces IDEAL, an AI-driven inverse design platform that integrates generative models and machine learning with atomic layer deposition to predict and experimentally validate optimal composition windows for complex Hf-Zr-O oxide thin films, thereby bridging the gap between computational discovery and non-equilibrium semiconductor synthesis.
This paper introduces a universal Dual-Tree Complex Wavelet Transform (DTCWT) method for removing spectral backgrounds in experimental data, demonstrating its superior signal preservation and reduced bias compared to traditional fitting or Fourier-based techniques through applications on X-ray powder diffraction and photoluminescence spectra.
This study reveals that applying pressure to the layered antiferromagnet YbMnSb induces a structural phase transition near 3.5 GPa and a semiconductor-to-metal transition above 5 GPa, driven by band gap closure and the stabilization of unconventional magnetic states characterized by short-range spin pairing and incommensurate antiparallel correlations.
This study elucidates the underlying mechanisms behind diverse interlayer charge redistributions in transition-metal dichalcogenides by revealing how the competition and coexistence of different types of interlayer quasi-chemical-bonding interactions—specifically involving occupied-occupied, occupied-empty, and half-filled or multi-level orbital couplings—dictate electron accumulation or depletion patterns across varying d-electron fillings and crystal phases.
This study investigates the structural damage and optical properties of Yb-implanted -GaO across three crystal orientations, revealing that while (010)-oriented samples exhibit the least defects and compressive stress, the other orientations display higher defect levels that surprisingly enhance Yb luminescence.
This paper demonstrates that the fully relativistic fixed spin moment (FR-FSM) method reconciles discrepancies in magnetocrystalline anisotropy energy (MAE) calculations arising from different exchange-correlation potentials and provides a framework for estimating maximum MAE values to guide the design of new-generation permanent magnets.
By combining machine learning interatomic potentials with specialized loop updates to overcome high energy barriers and ensure accurate sampling, this study successfully simulates the first-order proton-ordering transition in water ice at 83 K, a result that aligns with experimental values after accounting for nuclear quantum effects.
This paper demonstrates that external light irradiation can deterministically drive a thermodynamic transition in the Fe4N/mica system from van der Waals-dominated free-epitaxy to chemically locked-epitaxy by using photo-excited carriers to enhance interfacial chemical affinity and surpass the critical locking threshold.
This paper introduces mPFDNN, an analytically tractable deep neural network framework that integrates Material Property Fields with Hopfield network dynamics to overcome the interpretability limitations of traditional DNNs by rigorously respecting physical symmetries and enabling principled structure-property mapping across diverse material systems.
This paper demonstrates that spin-orbit coupling significantly enhances orbital diamagnetism in the narrow-gap semiconductor by amplifying Dirac-type interband contributions relative to Zeeman terms, particularly in strong magnetic fields.
This paper establishes that X-ray magnetic linear dichroism (XMLD) and magnetic circular dichroism (XMCD) in altermagnets serve as element-specific probes of piezomagnetic effects, where the ferroic ordering of higher-rank multipoles like spinful magnetic octupoles generates characteristic field-odd signals and strain-induced magnetic moments that reveal hidden magnetoelastic order beyond conventional ferromagnetism.
This paper demonstrates the experimental creation, steering, and parking of individual topological torons in chiral nematic liquid crystals using tailored alternating-current electric fields, enabling deterministic submicrometre control over their trajectories for applications in reconfigurable patterning, micromanipulation, and optical memory.
This study utilizes dark-field X-ray microscopy to provide the first direct experimental evidence of heterogeneous intragranular residual elastic strains (on the order of $10^{-4}$) within fully recrystallized commercial-purity iron, highlighting their potential influence on grain boundary migration and the need to incorporate them into future grain growth models.
This study reveals that intermediate photoluminescence energies in mixed-halide lead perovskites can be kinetically stabilized during photosegregation through specific pulsed laser excitation parameters, offering a new mechanism for color tuning and explaining previously unexplained spectral phenomena.
This study utilizes machine-learning potential molecular dynamics to reveal that the synthesis of metastable high- superhydride CaH from CaH proceeds via a kinetically accessible, martensitic-like topotactic pathway driven by crystallographic compatibility, effectively competing with the thermodynamically stable but reconstructive formation of CaH.
This paper demonstrates that a lightweight, label-free screening strategy using Word2Vec-derived composition embeddings often outperforms transformer-based methods in filtering vast combinatorial electrocatalyst libraries by prioritizing candidates based on their similarity to text-derived property concepts like conductivity and dielectricity.
This study utilizes density functional theory to investigate the structural, electronic, mechanical, and thermodynamic properties of the half-metallic N2CaNa full-Heusler alloy, revealing its mechanical stability, ductility, and potential for applications in spintronics and structural engineering.