Materials Science
Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…
The frequency- and time-resolved second order quantum coherence function (g(2)({\tau})) of single-molecule fluorescence has recently been proposed as a powerful new quantum light spectroscopy that can reveal intrinsic quantum coherence in…
We report bulk magnetic properties of ytterbium tantalate in its monoclinic fergusonite modification, M-YbTaO4. The spin-1/2 Yb3+ ions in this phase are arranged on a geometrically frustrated "stretched diamond" lattice. M-YbTaO4 cannot be…
The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…
Perovskite materials are at the forefront of modern materials science due to their exceptional structural, electronic, and optical properties. The controlled fabrication of perovskite nanostructures is crucial for enhancing their…
Surface oxides are associated with two-level systems (TLSs) that degrade the performance of niobium-based superconducting quantum computing devices. To address this, we introduce a predictive framework for selecting metal capping layers…
Low-dimensional materials have attractive properties that drive intense efforts for novel materials discovery. However, experiments are tedious for systematic discovery, and present computational methods are often tuned to two-dimensional…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
Despite the rapid rise in perovskite solar cell efficiency, poor reproducibility remains a major barrier to commercialization. Film crystallization and device performance are highly sensitive to environmental factors during fabrication, yet…
A three-step process was developed for growing high-quality, optically uniform WSe2 monolayers by molecular beam epitaxy (MBE) with advantage of using hexagonal boron nitride (hBN). The process was optimized to maximize the efficiency of…
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…
We carry out strain-controlled in-situ compression experiments of micron-sized tungsten (W) micropillars in the temperature range 300-900 K, together with simulations of three-dimensional discrete dislocation dynamics (DDD) at the same…
This study investigates the substitution of cerium (Ce) with mischmetal (MM) in cast Al-MM alloys, focusing on microstructure, hardness, tensile and compression properties, creep resistance, and coarsening resistance. Al-MM alloys with…
Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis remains limited by size constraints and alloying…
Excitons are vital in the photophysics of materials, especially in low-dimensional systems. The conceptual and quantitative understanding of excitonic effects in nonlinear optical (NLO) processes is more challenging compared to linear ones.…
This study establishes a direct correlation between in situ irradiation-induced property changes measured by transient grating spectroscopy (TGS) and the resulting microstructural damage in Cu-Cr-Ta alloys. Thin films fabricated by physical…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
The development of high-performing sensing materials, able to detect ppb-trace concentrations of volatile organic compounds at low temperatures, is required for the development of next-generation miniaturized wireless sensors. Here, we…
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…
Anisotropic thermal expansion plays a critical role in the performance and reliability of functional materials, yet its theoretical description remains limited. Here, a computational framework that reduces the calculation of thermal…