475 papers
This study reports the first demonstration of intrinsic, defect-driven resistive switching in pure gold nanowires synthesized within microtubule templates, establishing a new mechanism for reconfigurable interconnects and neuromorphic computing architectures.
This paper demonstrates that modeling secondary electron counts as a mixture distribution, rather than a simple convolution, enables a maximum likelihood estimator that achieves significant sub-pixel edge localization accuracy—reducing root mean-squared error by approximately five-fold compared to conventional methods in both simulations and real helium ion microscopy datasets.
This paper introduces DOTA, a deep learning model that leverages local density of states to capture orbital interaction patterns, enabling accurate and efficient prediction of surface adsorption energies by aligning scarce experimental data with multi-fidelity quantum chemistry calculations.
This study introduces a non-empirical meta-generalized gradient approximation (meta-GGA) incorporating the Laplacian of the electron density that significantly mitigates self-interaction error in the one-electron system, yielding binding energy curves that outperform existing semilocal functionals like PBE and SCAN and closely match the exact solution.
This study demonstrates that incorporating quantum nuclear effects into ab-initio density functional calculations significantly improves the agreement between theoretical and experimental electron densities in crystalline LiH and LiD, revealing a breakdown of the strict Born-Oppenheimer approximation and notable temperature dependence in these light-element solids.
This paper formulates the optical activity tensor of solids within the independent particle approximation by incorporating magnetic dipole, electric quadrupole, and unique band dispersion terms, and validates the approach by accurately calculating and analyzing the optical rotation of tellurium, circular dichroism of carbon nanotubes, and optical activity of wurtzite GaN.
The paper introduces Neural Field Thermal Tomography (NeFTY), a differentiable physics framework that parameterizes 3D material diffusivity as a continuous neural field optimized via a rigorous numerical solver to achieve high-resolution, quantitative reconstruction of subsurface defects from transient surface temperature measurements, overcoming the limitations of traditional 1D approximations and soft-constrained PINNs.
By combining *ab initio* calculations with generalized Schwinger-boson mean-field theory, this study demonstrates that while exchange coupling to decorating sites stabilizes a gapped quantum-paramagnetic phase in the square-kagome antiferromagnet NaCuBiO(PO)Cl, symmetry-allowed Dzyaloshinskii-Moriya interactions suppress the spinon gap and drive the system toward a magnetic instability.
High-precision heat-capacity measurements of submonolayer He on graphite reveal a second-order transition between two striped domain-wall phases below 1 K, where the melting of the fixed-spacing phase into the variable-spacing phase supports the existence of a quantum nematic state characterized by one-dimensional phonons.
This paper presents a computationally efficient framework for calculating the zero-temperature superfluid weight and magnetic penetration depth from first principles by separating conventional and quantum geometric contributions, thereby enabling large-scale screening of superconductors and validating the method against experimental data for conventional materials.
This study demonstrates that Path Integral Molecular Dynamics simulations reveal nuclear quantum effects significantly accelerate the thermal decomposition of the TATB crystal and lower its activation energy by approximately 8% compared to classical methods, while highlighting that the Quantum Thermal Bath approximation substantially overestimates these quantum acceleration effects.
This paper theoretically demonstrates that altermagnet-based superconducting heterostructures can generate highly spin-polarized thermoelectric currents and achieve nearly perfect thermoelectric diode effects, offering significant potential for advanced spin-caloritronics applications.
This study provides the first direct evidence of a tunable Quantum Anomalous Hall state with spontaneous ferromagnetism in twisted bilayer WSe2 by utilizing polarization-resolved attractive polaron spectroscopy to observe time-reversal symmetry breaking and confirm a Chern number of C=1.
This study utilizes soft X-ray angle-resolved photoemission spectroscopy to map the electronic band structure of a (111)-oriented LaSrMnO thin film, confirming theoretical predictions and demonstrating pronounced momentum-resolved magnetic circular dichroism at the Mn L-edge as a powerful tool for investigating unconventional magnetism.
Using a first-principles-based spin-spiral approach and atomistic spin models, this study predicts the emergence of diverse topological spin textures, including Néel-type skyrmions and bimerons, in an all-magnetic FeGeTe/CrGeTe van der Waals heterostructure driven by interfacial Dzyaloshinskii-Moriya interactions and geometric exchange frustration.
This paper theoretically determines the ground-state phase diagram of rare-earth based 1/1 periodic approximants to icosahedral quasicrystals, revealing eight stabilized non-collinear and non-coplanar magnetic structures with specific space groups and topological properties that explain experimental observations.
This paper utilizes first-principles calculations to demonstrate that the sliding barrier of small islands on a graphene-covered substrate, rather than electrostatic potential, serves as the most rigorous metric for predicting the viability of remote epitaxy, suggesting the phenomenon is governed by island migration kinetics.
This paper develops a symmetry-adapted multipolar theory for noncentrosymmetric crystals in the strong spin-orbit coupling limit, revealing that multipolar interactions for reshape Fermi surfaces and create distinct total-angular-momentum textures that lead to nonmonotonic, enhanced Edelstein effects in heavy-element materials.
This study reveals that a high-entropy antiferromagnet, (Mn1/4Fe1/4Co1/4Ni1/4)PS3, sustains long-range zigzag magnetic order below 72 K despite significant atomic disorder, where all four transition-metal elements undergo a unified phase transition but maintain distinct spin orientations due to the competition between single-ion anisotropies and exchange interactions.
This study demonstrates that nonlinear long-range electron-phonon interactions significantly influence the finite-temperature carrier mobility of the anharmonic halide perovskite CsPbI, altering its temperature scaling and contributing approximately 10% to the mobility at room temperature, thereby highlighting the necessity of including such effects in theoretical models of these materials.