Materials Science
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…
We demonstrate a thermally-activated epitaxy window for the growth of NbO at temperatures exceeding 1000 $^o$C. NbO films grown in this mode display superior structural and transport properties, which are reproducible across a window of…
We report the magnetic and magnetotransport properties of the layered CaAl$_2$Si$_2$-type diluted magnetic semiconductor (Ba$_{1-x}$K$_x$)(Cd$_{1-y}$Mn$_y$)$_2$As$_2$ over a broad Mn (spin) substitution range of $0.05 \le y \le 0.5$. K…
The dynamic strength of concrete under complex loading conditions is a key consideration in the design and maintenance of infrastructures. To assess this mechanical property, Split Hopkinson Pressure Bar (SHPB) tests are typically adopted…
Altermagnets -- newly identified collinear antiferromagnets -- carry zero net moment with non-relativistic, spin-polarized bands, distilling the best of ferromagnets and antiferromagnets into a single spintronic platform. Shrunking to the…
We present a comprehensive first-principles investigation of the electronic structure and excited-state carrier dynamics in the carbide antiperovskites Ca$_6$CSe$_4$ and Sr$_6$CSe$_4$. Using many-body perturbation theory ($G_0W_0$/BSE), we…
Time-resolved multi-terahertz (THz) spectroscopy is used to observe pump fluence-dependent dynamics in the optical conductivity of photoexcited tin selenide (SnSe) over an ultrabroadband spectral range of 0.5 - 11 THz at fluences from 0.1 -…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
In materials discovery, the integration of first-principles calculations with machine learning techniques has been actively studied for two key tasks: crystal structure prediction, which searches for stable structures given a chemical…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…