Materials Science
We study ultrafast structural and electronic responses of strontium titanate and potassium tantalate to intense femtosecond irradiation using the XTANT3 multiscale code. It is found that at threshold doses of 0.7 eVatom in STO and 0.9…
Magnons are collective spin excitations that contain and transport spin angular momentum in magnetic materials. It has been suggested that they can also carry orbital angular momentum in analogy to the electronic motion around the nucleus.…
Two-dimensional quantum spin Hall insulators based on atomic monolayers offer a promising route toward dissipationless electronics, yet their practical use is often limited by environmental instability. Encapsulating the system with a…
Complex and high entropy alloys are attracting much attention currently thanks to their mechanical and corrosion resistance properties in harsh environments, in particular needed for carbon-free energy applications. However, their…
Two-dimensional (2D) heterocrystals comprising molecules and semiconductors can serve as an ideal platform for studying interfacial excitons and for future optoelectronic applications, yet the energy and charge flow across these atomically…
Metallenes have appealing properties, but stabilizing them in a monolayer phase poses challenges for their synthesis. A recent experiment showed that the van der Waals squeezing method can stabilize certain metallenes in a MoS2 sandwich.…
Quantitative strain mapping using four-dimensional scanning transmission electron microscopy (4D-STEM) typically requires densely sampled scans that can damage beam-sensitive specimens. We develop a physics-informed neural network (PINN)…
The Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilocal and hybrid density functional calculations. Despite…
Ammonia ($\mathrm{NH_3}$) absorption drives $\mathrm{LiBH_4}\!\cdot\!x\mathrm{NH_3}$ through a re-entrant "solid-liquid-solid" transition: $\mathrm{LiBH_4\cdot NH_3}$ is a well-defined solid ammoniate, compositions near $\mathrm{LiBH_4\cdot…
Interlayer twisting offers a geometric route to controlling electronic states, but whether it can simultaneously reconstruct magnetic symmetry and band topology remains unclear. Here, based on symmetry analysis and first-principles…
In ordered intermetallics, slight variations in lattice site occupancy and specific interlayer spacings have been identified as the sources of significant changes in critical resolved shear stress and therefore how a given phase may affect…
Charge current-induced magnetic moment accumulation-Edelstein effect has been extensively attracting attention for its promising applications in spintronics. While most prior works focus on the spin-orbit coupling (SOC) induced Edelstein…
Non-relativistic spin-splitting (NRSS) antiferromagnets have recently emerged as an important class of magnetic materials that combine compensated magnetism with momentum-dependent spin splitting, offering new opportunities for spintronic…
We present a large-scale parallel implementation of fully relativistic density functional theory (DFT) for both molecules and periodic solids, using the quasi-four-component (Q4C) method and numeric atom-centered orbital basis sets. Our…
Two-dimensional (2D) material-based phototransistors offer a unique combination of optical sensing, signal amplification, and logic operation within a single device, yet fundamentally suffering from an inherent gain-speed trade-off. Here,…
Graph representations compactly encode polycrystalline microstructures while retaining grain topology and grain boundary information. We present a conditional graph diffusion framework for property-guided inverse design of dual-phase…
The atomic-scale structure and reactivity of the CeO$_2$(100) surface remain poorly understood because its intrinsic polarity and low stability lead to complex reconstructions. Here, we combine scanning tunneling microscopy (STM) and atomic…
High-mobility $p$-type semiconductors are essential for advanced electronic devices but remain scarce. Here, using a hierarchical screening framework that combines first-principles calculations with Boltzmann transport theory, we identify…
In stream finishing, the wear experienced by a workpiece depends strongly on its orientation within the rotating abrasive media. Determining suitable orientations to achieve uniform wear requires evaluating the wear-rate field over all…
Recent studies have revealed that a confined bismuth layer at the graphene/SiC interface can be reversibly switched between a topologically trivial precursor phase and the quantum spin Hall insulator bismuthene. Here, we present a detailed…