材料科学
Selenium, the world's oldest photovoltaic material, has experienced a renaissance in research over the past decade, with certified solar cell efficiencies climbing from the historical record of 5% to breaking the 10% barrier. Its wide…
Solid-state high-harmonic spectroscopy allows the study of strongly driven ultrafast electron dynamics. Microscopically, high harmonics are generated by strong-laser-field acceleration of electron-hole pairs through the lattice. At finite…
Recent years have witnessed growing interest in chiral phonons, lattice vibrations carrying angular momentum and exhibiting handedness, as revealed by helicity-dependent optical phenomena. Despite this progress, a quantitative…
In chemically reactive environments, the mechanical integrity of geomaterials is fundamentally compromised by solid matrix dissolution. In this study, we propose a fully coupled chemo-mechanical phase-field framework to capture the dynamic…
Magnetic point-group analysis classifies altermagnets but returns only a binary symmetry verdict, leaving spin-splitting energy (SSE) inaccessible without spin-polarized density functional theory (DFT). This binary ceiling is not…
Band gap engineering of oxide semiconductors through doping is critical for photocatalysis and optoelectronics, yet the combinatorial space of dopant elements, substitution sites, and co-doping combinations far exceeds typical density…
SnTe is a potential thermoelectric material in the mid temperature range. Detailed techniques to enhance the figure of merit by increasing the Power Factor, and reducing thermal conductivity, of SnTe-based TE materials are discussed. The…
Magnetism in transition-metal systems emerges from exchange interactions that depend sensitively on carrier density. Yet leveraging this sensitivity to deliberately engineer exchange frustration and associated topological spin textures…
Vapor liquid solid (VLS) growth is one of the most widely used routes for nanowire synthesis. For conventional semiconductor nanowires, here we refer to group IV and III-V systems, decades of work have established VLS growth across diverse…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
Advances in next-generation hypersonic hot structures, high heat-flux fusion or fission components, and laser based additive manufacturing depend on reliable solid state thermal conductivity data at high and ultrahigh temperatures, where…
The elastic behavior of materials is of critical importance for the design, fabrication, and testing of industrial and structural components. The ease with which the wave angle of incidence can be varied makes ultrasonic techniques well…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
\textit{DX} behavior limits $n$-type carrier concentrations in ultrawide-bandgap nitrides such as aluminum nitride (AlN) and cubic boron nitride ($c$-BN). Instead of acting as effective-mass donors, \textit{DX} centers capture two…
The two-dimensional character of van der Waals magnets allows for efficient control of their properties via proximity effects and electrical stimuli, making them promising candidates for application in spin-electronics. We use…
Understanding how molecular structure gives rise to odor perception remains a long-standing challenge, with ongoing debate over whether olfaction is primarily governed by molecular shape, vibrational properties, or their interplay at the…
This article presents a numerical simulation of solvent diffusion in transition metal dichalcogenide based nanomaterials during solvothermal reaction, leading to layer exfoliation and, consequently, a reduction in the average nanoparticle…
Direct experimental evidence of spin-phonon coupling in CrSBr is provided by the temperature dependent Cr L-edge resonant inelastic x-ray scattering (RIXS) spectra. Zone-center optical phonons are observed exclusively in the low-temperature…
Understanding solid-liquid interfaces at the atomic-scale is key to improved performance of heterogeneous catalysts, electrodes and membranes. Here we combine unique specimen design, record atomic resolution in situ electron microscopy, and…
The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…