437 papers
This paper proposes CbLDM, a Condition-based Latent Diffusion Model that utilizes conditional priors and Laplacian matrices to effectively and stably recover the nanostructures of monometallic nanoparticles from their atomic pair distribution functions, addressing the highly ill-posed nature of the inverse problem.
This paper proposes an extended spin-phonon model that interpolates between bond- and site-phonon approaches to successfully reproduce the complex field-induced phase transitions and distinctive thermodynamic properties, such as negative thermal expansion and enhanced magnetocaloric effects, observed in the pyrochlore Heisenberg antiferromagnet.
This study combines first-principles Density Functional Theory calculations with Reduced-Configuration-Space searches and Monte Carlo simulations to derive accurate exchange parameters for the HoAgGe twisted-Kagome spin ice, successfully resolving discrepancies in previous empirical models and providing a precise description of its complex field-dependent phase diagram.
This study reveals that wear in multiple network elastomers is driven by the continuous accumulation of subsurface molecular damage via stress-activated bond scission, rather than microcrack growth, offering a new mechanistic framework for designing more sustainable, wear-resistant materials.
This study introduces virtual-electrode low-energy electron microscopy (VE-LEEM) to reveal that while lithium and sodium plating in anode-free solid-state batteries follows a universal dynamic scaling regime, their stripping mechanisms are intrinsically asymmetric, proceeding through grain-boundary unzipping and cluster decay that leave persistent interfacial residues, thereby overturning the assumption of mirrored plating-stripping dynamics.
This study demonstrates that embedding ferroelectric Al1-xScxN nanoclusters within a nominally non-switchable AlN film can induce polarization reversal in the AlN at significantly reduced coercive fields via a proximity effect, offering a pathway to activate "frozen" ferroelectrics for advanced technological applications.
This study utilizes angle-resolved photoemission spectroscopy to identify the first direct electronic signatures of a 3Q magnetic order in CoxTaS2, revealing an unexpected "inverse Mexican hat" dispersion and van Hove singularities that confirm theoretical predictions for this van der Waals quantum magnet.
This paper presents a first-principles real-time density-matrix formalism that predicts photogalvanic currents in both transient and steady regimes by fully incorporating quantum scatterings mediated by phonons and photons, thereby elucidating the roles of shift and injection currents and their connection to quantum-geometric quantities in non-centrosymmetric materials.
This study demonstrates that flatband-driven Fermi surface geometries in experimentally synthesized altermagnets, particularly , drastically minimize spin-channel overlap to achieve unprecedented giant tunneling magnetoresistance exceeding $10^6\%$, establishing a new pathway for high-performance altermagnetic spintronic devices.
This first-principles study predicts that the full-Heusler compound NaTlSb exhibits exceptional thermoelectric performance, with a figure of merit reaching up to 4.4 at 600 K, by combining a quasi-1D band structure that enhances electronic transport with modest scattering rates and ultra-low lattice thermal conductivity.
This paper presents a unified classification of magnetic orders using oriented spin space groups, which distinguishes between ferromagnetism and antiferromagnetism based on net spin constraints and identifies a new phase called spin-orbit magnetism induced by spin-orbit coupling.
Using hybrid functional calculations, this study characterizes native defects and oxygen impurities in GaAs, identifying the As antisite as the EL2 center with negligible nonradiative capture, while revealing that the O-2As complex is the likely source of the paramagnetic OX center and acts as an effective carrier trap due to its large nonradiative electron capture cross section.
This paper extends the two-state, two-timescale (TS2) theory to provide a unified, parameter-free framework that quantitatively describes both the structural -relaxation and the recently observed slow Arrhenius process (SAP) in amorphous polymers by modeling the SAP as the high-temperature limit of cluster-scale relaxation, while also predicting its eventual transition to Vogel-Fulcher-Tammann-Hesse dynamics at lower temperatures.
This paper introduces a thermodynamic model that learns low-dimensional, context-independent representations of intrinsically disordered protein (IDR) sequences to quantitatively predict their partitioning and multicomponent phase behavior in complex mixtures, providing a unified and interpretable framework for understanding biomolecular condensate formation.
This study reveals that large differential attosecond delays in photoemission from BiTe and BiSe arise from strong energy-dependent variations in final-state dynamics caused by multiple surface scattering, rather than intra-atomic effects or ballistic transport.
This paper proposes and validates a low-frequency underwater acoustic insulator based on complementary extremal materials, which achieve perfect mode conversion from longitudinal to transverse waves at the interface between a unimode and a bimode material to control elastic wave polarization and waterborne sound.
This study characterizes the thermodynamic and magnetotransport properties of single-crystalline ErPdSb, revealing its antiferromagnetic ordering at 1.2 K, semimetallic behavior with a resistivity hump near 70 K, a transition from weak antilocalization to negative magnetoresistance in magnetic fields, and a sizable anomalous Hall effect at low temperatures indicative of Fermi surface reconstruction.
High-quality single-crystalline DyNiSb exhibits two distinct magnetic transitions and metallic conductivity, contrasting with previous polycrystalline reports, while displaying complex magnetotransport behavior including weak antilocalization and a field-induced Fermi surface reconstruction.
This paper establishes a unified spin space group framework that comprehensively classifies even- and odd-parity unconventional magnets into collinear, coplanar, and noncoplanar types, identifies distinct symmetry-driven mechanisms for each, and predicts new candidate materials to advance the understanding and design of these magnetic systems.
This paper introduces ETHER, an open-source Monte Carlo simulation package designed to efficiently investigate temperature-dependent magnetic properties, phase transitions, and critical behaviors in complex spin systems through its flexible network construction, user-defined interactions, and comprehensive visualization tools.