材料科学
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Cubic boron arsenide (BAs) is a promising semiconductor for next-generation electronics due to its outstanding ambipolar mobility and thermal conductivity, the latter of which is attributed to the suppression of three-phonon scattering.…
Patterning of precipitates along dislocation lines arising from nonequilibrium segregation during ion irradiation is investigated in model binary alloys. Lattice kinetic Monte Carlo simulations reveal that the competition between solute…
Refractory complex concentrated alloys (RCCA) exhibit exceptional strength and thermal stability, yet their plastic deformation mechanisms under complex contact loading remain insufficiently understood. Here, the nanoindentation response of…
Low-cost and environmentally friendly electrochemical energy storage systems are crucial to address the increasing global energy demand. Nanomaterials can play a pivotal role in catalysing charge storage and/or exchange, still the…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
We approach the search for optimal element ordering in bimetallic alloy nanoparticles (NPs) as a reinforcement learning (RL) problem and have built an RL agent that learns to perform such global optimization using the geometric graph…
Neutron irradiation produces, within a few picoseconds, displacement cascades that are sequences of atomic collisions generating point and extended defects which subsequently affects the long-term evolution of materials. The diversity of…
Metamaterials derive their unconventional properties from engineered microstructures, with periodic lattices providing a versatile framework for modeling wave propagation. Dispersion relations, obtained from Bloch-Floquet theory, govern how…
We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <100> (Type III) rather than spins parallel to <110> (Type IV).…
This study examines the distribution and evolution of lithium in both anode and cathode materials of commercial lithium-ion coin cells subjected to high C-rate cycling, providing insights into the mechanisms of lithium loss, trapping, and…
We report a real-time first-principles study of ultrafast spin injection in a WSe$_2$-graphene heterobilayer under circularly polarized laser irradiation, using time-dependent density functional theory. Contrary to conventional…
The reliable identification of magnetic ground states remains a major challenge in high-throughput materials databases, where density functional theory (DFT) workflows often converge to ferromagnetic (FM) solutions. Here, we partially…
The alloying elements introduced into carbon steel to enhance its mechanical properties also diffuse into cementite (Fe$_3$C) particles, modifying their characteristics and thereby influencing the overall performance of the steel. This…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…
For all collinear altermagnets, we sort out piezomagnetic free-energy invariants allowed in the nonrelativistic limit and relativistic piezomagnetic invariants bilinear in the N\'eel vector $\mathbf{L}$ and magnetization $\mathbf{M}$, which…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising…
We study the symmetry of the coupling between surface acoustic waves and ferromagnetic resonance in a thin magnetic film of CoFeB deposited on top of a piezoelectric Z-cut LiNbO3 substrate. We vary the orientation of the applied magnetic…