材料科学
Despite advancements in electron optics and spectrometer design over the past twenty years, atomic-resolution valence-electron energy-loss spectroscopy imaging remains challenging due to the delocalization of inelastic electron scattering.…
When interaction among atoms or ions is strong enough, they often arrange periodically, forming a crystal. The arrangement patterns of atoms or ions can encode information, a concept that has enabled devices such as ferroelectric memories.…
The speed of optically driven magnetization dynamics is fundamentally determined by how efficiently angular momentum can be transferred between electronic, spin and lattice degrees of freedom. In rare-earth magnets, this process is…
A semi-empirical kinetic framework is formulated for predicting phase selection in multicomponent concentrated alloys under rapid solidification. The approach is based on the critical cooling rate required to suppress competing crystalline…
Semiempirical electronic structure methods such as Density-Functional Tight-Binding (DFTB) offer a computationally efficient approach to molecular and materials simulations, bridging the gap between first-principles accuracy and classical…
Aqueous corrosion of metals involves multiple interconnected processes. Thus, computer simulation of corrosion as a whole needs to be able to describe the individual processes and how they influence each other. Atomistic simulations are…
The choice of crystalline orientation and offcut angle is non-trivial for low-symmetry $\beta\text{-Ga}_2\text{O}_3$, where anisotropy impacts bulk and thin film synthesis, material properties, and power device fabrication and performance.…
Two-dimensional van der Waals heterobilayers provide an attractive platform for the development of next-generation spintronic devices. Here, first-principles calculations are performed to investigate the structural, electronic and magnetic…
X-ray diffraction (XRD) is fundamental to structural materials characterization, yet transforming a raw powder pattern into a refined crystal structure still demands considerable domain expertise. We present AGAPI-XRD, a hybrid framework…
Physical Vapor Deposition (PVD) is widely utilized for the production of organic semiconductor devices due to its ability to form thin layers with exceptional properties. Although the layers in the device usually consist of two or more…
The graphite-to-diamond transition exhibits striking variability under high-pressure, high-temperature (HPHT) conditions, producing diamond, graphitic phases, or metastable, mixed diamond-graphite nanocomposites despite similar synthesis…
We investigate the role of the CaCl2-type (Pnnm) phase in the high-pressure transformation of rutile TiO2, whose experimental signature has remained elusive. While analogies with other rutile-type oxides suggest such an intermediate, TiO2…
Integrating epitaxial thin films of ferroelectric PbTiO3 and paraelectric SrTiO3 into artificially layered periodic superlattices provides a unique platform for tuning strain, depolarization, and interfacial/surface energies, thereby…
We use whispering-gallery-mode analysis to characterise the microwave dielectric properties of single-crystal TeO$_2$ at cryogenic temperatures and compare its loss performance with other low-loss dielectric materials. Finite-element…
Ternary and quaternary amorphous oxide semiconductors have many properties that make them promising candidates for use in electronic applications like display, memory, and back end of line logic. However, finding the right material for a…
All glasses, including organic semiconductor glasses, are non-equilibrium materials whose properties will change with time. This physical aging process is poorly understood for organic semiconductors, hindering the rational design of highly…
2D van der Waals (vdW) magnets provide new opportunities for spin-orbit torque magnetoresistive random-access memory (SOT-MRAM) due to their unique properties. Electrically manipulating the magnetization of vdW magnets is key to realizing…
Amorphous indium oxide (a-In$_2$O$_3$) is a high-electron-mobility semiconductor of central importance in thin-film transistors and a promising photoanode for solar-driven water oxidation. Despite sustained experimental and computational…
Accurate evaluation of Gibbs free energies is essential for constructing pressure-temperature phase diagrams. Conventional methods based on the quasi-harmonic approximation (QHA) require phonon spectra at many volume points and are…
We investigate the space-time evolution of the magnetization induced in a 2D ferromagnetic island by a short pulse of a rotating electric field. The field generates elastic twists that act on the magnetization via the Barnett effect:…