Materials Science
Electrical contacts between metals and two-dimensional (2D) semiconductors such as molybdenum disulfide (MoS2) critically govern device performance, yet their microscopic nature remains difficult to disentangle using any single…
Charge transport governs organic transistors and photovoltaics, yet predicting it from atomic structure remains challenging. Electron--phonon interactions span disparate frequencies, strengths and spatial ranges, and collectively generate…
Data-driven materials discovery promises to compress the historically decades-long path from invention to deployment, yet translating individual successes into sustained industrial discovery programs remains difficult. Three obstacles…
Predicting the properties of multicomponent molten salts using density functional theory (DFT) remains challenging because the spatial and temporal scales required to evaluate transport properties and phase behavior are computationally…
Electronic-structure calculations based on Kohn-Sham density functional theory remain indispensable in computational materials science and chemistry. Their computational cost, however, limits accessible system sizes and simulation times. At…
Moir\'e flat bands in van der Waals bilayers are usually discussed through a small set of mechanisms associated with the $\Gamma$ and $K$ valleys of hexagonal crystals, and more recently with $M$-valleys systems. Here we show that this view…
We present a lattice-based kinetic Monte Carlo (KMC) framework for simulating GaN(0001) growth by molecular beam epitaxy. The framework captures the key microscopic processes governing epitaxial growth, including temperature-dependent…
Hexagonal group-IV semiconductors have attracted increasing interest owing to their unconventional electronic and optical properties compared to the cubic diamond phase. However, the stabilization of these metastable allotropes in planar…
We report a new approach to interfacial equilibria among multiple solution phases in the phase-field method. It employs auxiliary non-conserved variables to describe the composition differences among different phases, and their temporal…
Altermagnetism, characterized by its ferromagnetism-like spin-splitting band structure and antiferromagnetism-like magnetic order, has garnered considerable attention recently. Although hole doping may promote magnetism in the debated…
We introduce a data-efficient neural-vision assisted method to automate crystallographic alignment during molecular beam epitaxy (MBE) growth. Trained on reflection high-energy electron diffraction (RHEED) patterns from only 15 CdTe…
Sliding ferroelectrics provide a nonvolatile platform for the electrical control of unconventional magnetism through reversible interlayer sliding. However, the coupling between sliding ferroelectricity and hybrid-parity nonrelativistic…
Heterogeneous density functional theory (DFT) calculations, particularly plane-wave implementations, introduce systematic formation energy errors ranging from tens to hundreds of meV/atom, depending on the selection of exchange-correlation…
The vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive. Although generative models have emerged as a promising solution, existing…
Square-net topological materials exhibit various interesting properties arising from the interplay of their structural diversity, topologically protected bands and different possible electronic features, including intrinsic magnetic…
Phase-field modeling has achieved great success in predicting pattern formation in materials, such as the formation of ferroelectric domains. However, because it is typically based on continuum mechanics, conventional phase-field modeling…
Strong electronic correlations in narrow-band systems provide a promising route to realize emergent quantum phases. While ferroelectricity in van der Waals materials is typically associated with inversion symmetry breaking driven by lattice…
Ultrafine-grained (UFG) aluminium alloys are promising lightweight structural materials for space applications, where a high grain-boundary density can act as sinks for irradiation-induced defects. Their deployment, however, is contingent…
The Fe-Cr binary alloy is a model system for ferrtitic/martensitic steels. Cr clustering instigated loss of ductility, is one of the influential factors to deteriorate the alloys, and its severity depends on Cr concentration. This study…
X-ray absorption spectroscopy (XAS) is central to understanding the local electronic and atomic structure of materials, yet most published spectra remain inaccessible to data-driven analysis because they are embedded in figures and…