Materials Science
Understanding electron localization in molecules and materials plays a central role in electronic structure theory, and will increase in importance with the rise of data-driven approaches. The electron localization function (ELF) is widely…
The origin of ice's slipperiness has long puzzled scientists. To resolve this question, we simulate ice-glass (amorphous silica) friction at the nanoscale from first principles and upscale to the macroscale using a frictional heating model.…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
This study investigates one of the central problems of dynamic fracture mechanics, namely the dependence of the instantaneous stress intensity factor (SIF) on the crack propagation velocity. For this purpose, the well-known experiments by…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Hybrid magnon-phonon cavities with precise control knobs are highly sought after for coherent energy and signal transduction in solid-state platforms. While strain offers a powerful means to tune magnonic characteristics, extending strain…
Large language models (LLMs) have shown promising potential in scientific research, enabling tasks ranging from knowledge retrieval to property prediction. Existing science benchmarks mainly focus on perceptual or knowledge-based tasks,…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
Magnetism has played a central role in the long and rich history of modern condensed matter physics, with many foundational insights originating from theoretical studies of two-dimensional (2D) spin systems. The discovery of 2D van der…
Ferroelectric materials can be used for the development of multiple device concepts combining non-volatility, small dimensions, low-power actuation, and electrical tunability. Such development demands efficient and precise design of…
Experimental synthesis of theoretically predicted materials with controlled elemental coordination environments can lead to realization of useful properties, such as facile ion transport or ferroelectric switching. Among such materials are…
Split Ga vacancies are the dominant native acceptor in $\beta$-$Ga_2O_3$; however, their role in $\alpha$ and $\kappa$ phases has been largely overlooked or assumed to be unfavorable. A detailed understanding of these defects is critical…
Excitons are key quasiparticles determining the optical properties of solids. As such, they can be utilized to coherently control the electronic structure of materials using optical femtosecond pulses. Identifying the decoherence mechanism…
Controlling the spatial incorporation of carbon into hexagonal boron nitride (hBN) is essential for engineering optically active defects, yet existing approaches lack nanoscale precision and control over the carbon supply. Here, we…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
NiAs-type compounds such as CrSb and MnTe host $g$-wave altermagnet (AM) state. In order to search other possible unconventional magnets in this system, we present a global magnetic phase diagram based on a classical $J_1$-$J_2$-$J_3$…
Molecular rectifiers, as prototypical components of molecular electronics, present unique opportunities for pushing device miniaturization to its ultimate limits. Nevertheless, challenges including limited rectification ratios (RR),…
Dry etching techniques, ubiquitous in microelectronics fabrication, often result in challenging levels of undesired collateral plasma-induced damage. In this work, we demonstrate a wet etching alternative for the patterning of niobium (Nb)…