材料科学
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Predictive modeling of the infrared dielectric function in polar materials is crucial for thermal management and infrared devices design. While the Green-Kubo molecular dynamics (MD) framework provides a nonperturbative route to compute…
The kagome lattice, renowned for hosting topological band structures and rich magnetic behaviors, offers an exceptional setting to investigate unconventional transport in magnetic topological systems. Controlling the polarity of the…
Metal-organic frameworks (MOFs) are excellent candidates for water harvesting due to their tunable pore environments, which can be precisely engineered to capture and release water in arid conditions. Integrating artificial intelligence…
Memristive devices have gained significant attention for their potential in next-generation non-volatile memory and neuromorphic computing architectures. Among emerging candidates, transition metal oxides have proven particularly promising.…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…
The recent discovery of altermagnetism has sparked growing interest in compensated magnetic systems as promising platforms for highly scalable spintronics. Altermagnetism is a distinct magnetic order where opposite spin sublattices are…
We report magnetotransport evidence of a hybridized Weyl semimetal (WSM) Fermi arc/topological insulator (TI) surface state at the interface of a ferromagnetic Mn$_{3+x}$Sn$_{1-x}$/Bi$_{0.85}$Sb$_{0.15}$ heterostructure. High target…
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…