451 papers
This study demonstrates that the projection-size dependence of DFT+U calculations can be alleviated by employing renormalized, projection-specific effective Coulomb interaction () values derived from constrained DFT, thereby ensuring consistent results for structural, electronic, and thermodynamic properties across different projection spaces.
This paper characterizes the high detective quantum efficiency of the Timepix4 hybrid pixel detector in event-driven mode at 100 kV and 200 kV and demonstrates its capability to capture weak diffraction signals from polycrystalline gold nanoparticles at 200 kV.
This paper introduces a non-destructive frequency-domain quasiparticle spectroscopy technique using precision resonators to identify low-energy excitations, such as two-level systems and Yu-Shiba-Rusinov states, in tantalum films on sapphire substrates, thereby linking these microscopic defects to reduced internal quality factors in superconducting circuits.
This paper demonstrates that combining machine learning with gold-standard CCSD(T) electronic structure theory enables the first fully converged, quantitative prediction of the ion pairing free energy for CaCO in water, resolving long-standing challenges in accurately capturing enthalpic and entropic effects for complex aqueous systems.
The study reports the discovery of Cs3V9V9Te13, a novel intermetallic compound featuring a unique vanadium mosaic lattice that exhibits heavy-fermion behavior and a tunable density-wave transition, which can be suppressed via chemical pressure to reveal a quantum-disordered semiconducting state.
This study utilizes RBS/C and HRXRD to demonstrate that the inherent structural anisotropy of -GaO significantly influences the apparent accumulation and recovery dynamics of Cr-induced defects, revealing orientation-dependent defect shadowing and efficient strain relaxation via point defect removal at temperatures as low as 500°C.
This study demonstrates that controlled tellurium doping and chalcogen vacancy engineering in bulk W(SeTe) solid solutions can tune structural symmetry and induce a transition from paramagnetic/piezoelectric to multiferroic states, where vacancies primarily drive the emergence of coexisting ferroelectricity and ferromagnetism.
This study demonstrates that thermal oxidation of mono- and few-layer 2H-MoS₂ induces significant, layer-dependent structural changes confined to the topmost layer, which can be effectively monitored via non-invasive second harmonic generation microscopy supported by theoretical band structure calculations.
This study investigates the thermal and aqueous stability of one-dimensional lepidocrocite titania filaments, revealing that they maintain structural integrity up to 300°C before undergoing localized amorphization and anatase crystallization, while long-term ambient aqueous storage triggers a transformation into anatase nanoparticles that is effectively suppressed under refrigerated conditions.
Using Brillouin light scattering, researchers determined the complete elastic constants of lead-free double perovskite single crystals Cs2AgBiBr6 and Cs2AgBiCl6 and identified their structural phase transition temperatures at approximately 122 K and 43 K, respectively, based on the lifting of transverse acoustic phonon mode degeneracy.
By combining graphene liquid cells with organic solvents, record-breaking in situ electron microscopy, and AI-driven analysis, researchers achieved atomic-resolution imaging of dynamic gold species at liquid-solid interfaces to elucidate their correlated behaviors and catalytic implications for acetylene hydrochlorination.
This study demonstrates that high-quality epitaxial CoV₂O₄ thin films exhibit strain-tunable tetragonal distortions and reversible magnetic anisotropy switching between in-plane and out-of-plane easy axes, establishing them as a promising platform for next-generation spintronic devices.
This study validates continuum dislocation dynamics models by demonstrating their ability to predict unexpected {111} planar dislocation boundaries in FCC metals, which were directly observed for the first time using in situ Dark-Field X-ray Microscopy.
This study utilizes numerical simulations to demonstrate that photonic interference and dispersion effects, rather than just exciton-magnon coupling, fundamentally dictate the non-linear and coupling-dependent optical signatures of magnons in van der Waals magnets like CrSBr, offering new pathways for optimizing magnon-photon transduction via machine learning.
Using Vicinal Cellular Automata modeling, this paper demonstrates that the geometric shape of nanopillars—ranging from crystal-symmetry-following structures to universal circular forms—is determined by the spatial distribution of growth potential (local vs. global) and can be effectively manipulated by adjusting temperature and external particle flux.
This study demonstrates that donor-diluted PM6:Y12 organic solar cells can maintain high photogeneration efficiency even at low donor fractions (<5%) due to a percolating network, but their performance is ultimately limited by topology-controlled charge transport and a transition to non-Langevin, Smoluchowski-type recombination that reduces the fill factor.
This study employs first-principles calculations to predict that Kagome-structured RCo5 permanent magnets, particularly CeCo5 and GdCo5, exhibit giant anomalous Hall and Nernst effects driven by Berry curvature hotspots near spin-orbit coupling-induced band gaps, positioning them as promising platforms for next-generation spintronic and thermoelectric applications.
This study utilizes ab initio molecular dynamics simulations to reveal that while Ge atoms initiate the structural collapse of crystalline Cr2Ge2Te6 upon heating, the robust Cr[Te6] octahedra persist through the melting and supercooled liquid phases, a structural stability that underpins the material's low resistance drift and ultrafast nanosecond-scale crystallization for phase-change memory applications.
Using first-principles hybrid-functional calculations, this study identifies specific erbium-related defect complexes in gallium arsenide, particularly the Er-2O center, as the most efficient optically active luminescence centers and explains how doping and stoichiometry influence their formation and performance.
This study employs first-principles calculations to reveal that halide segregation in mixed halide perovskites is driven by the thermodynamic preference of bromide ions for surface sites and photo-induced iodide vacancy formation, with the extent of segregation significantly modulated by the A-site cation composition.