材料科学
Point defects critically influence the properties of materials and devices, yet density functional theory (DFT) remains computationally demanding for defect supercell calculations. Machine learning interatomic potentials (MLIPs) offer high…
The behaviour of excess charges in ionic lattices, such as the formation of polarons and charge trapping at defect sites, influences the physical and chemical properties of materials and translates into applications in electronics, optics,…
We propose alterelectricity, an electrical analogue of altermagnetism, in which two switchable states possess alternating band structures. Such alterelectric states arise when a switchable sublattice-selective structural change connects two…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
The solid electrolyte interphase SEI critically dictates the cyclability and Coulombic efficiency of sodium-metal batteries, yet its dynamic formation mechanisms and atomic-scale evolution during electrochemical cycling remain elusive due…
Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials…
We investigate the nanoscale friction behaviour of MX2 monolayers (M = Mo, W; X = S, Se) on Au(111) and Ag(111) substrates with a silicon tip using classical molecular dynamics simulations with machine-learning-based force fields. This…
We report x-ray diffraction and emission spectroscopy of FeO under laser-driven shock compression between 31-199 GPa. FeO retains the B1 (rocksalt) structure along the Hugoniot to the melt boundary at 191 GPa. While the phase and volume are…
We carry out bond-strength based analysis for the migration barrier ($E_{\rm B}$) of oxygen vacancies in rutile-type 3$d$ transition-metal dioxides by combining density-functional theory (DFT) and the bond-valence model. The covalent and…
Oxide semiconductors have emerged as common channel materials in transistors and hold promise for next-generation electronics, yet achieving high mobility typically requires costly vacuum-based techniques. Here, ultrathin (5-nm) indium…
Chalcogenide perovskites are an emerging class of photovoltaic absorbers offering stable, lead-free structures and promising optoelectronic properties. To date, the literature on chalcogenide perovskites has focused primarily on fully…
Macroporous silicon is widely employed in sensing and optoelectronic applications due to its large internal surface area and adjustable pore structure. However, quantitative correlations between morphology and functionality require…
As opposed to the ordinary Hall effect, the anomalous Hall effect (AHE) remained unexplained for decades, and, amazingly, some misconceptions have survived even now, in particular, the claim that AHE is linearly related to the net…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
Ultrawide-bandgap AlN is a promising material for next-generation power electronics; however, its practical implementation is hindered by unstable surface chemistry and the high activation energy of p-type dopants. In particular,…
This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
Altermagnets are a newly identified class of materials that combine advantageous characteristics of both ferro- and antiferromagnets, making them highly promising for spintronic applications. Hematite has recently been identified as an…
This study investigates the influence of crystallographic orientation on fracture behavior and the resulting mechanical anisotropy in a Fe55Ni19Cr26 alloy crystal containing radiation-induced defects, using molecular dynamics (MD)…
Ultrathin films of widely different materials exhibit a dramatic enhancement of projectile penetration resistance under high--velocity impact. Despite extensive simulations and experiments, a unifying physical explanation has remained…
Grain growth in polycrystals is often simulated using orientation-field models, which employ a field to represent the local orientation of the crystal lattice. These models can be challenging to represent a realistic misorientation…