Materials Science
We present a quantitative framework for predicting how kinetic barriers governing temperature dependent relaxation arise in finite square magnetic networks. By formulating a series of non homogeneous transfer matrices from the adjacency…
Two-dimensional magnetic materials offer unique opportunities for exploring low-dimensional spin phenomena and next-generation spintronic devices. Chromium trihalides CrX3 (X = Cl, Br, I) belong to an important family of these materials,…
We investigate the magnetic-field response of interstitial anionic electrons (IAEs) in two-dimensional electrides, using monolayer Ca$_2$N as a prototypical system. By computing the Landau-level (LL) spectrum of the electride bands forming…
Coarse-graining (CG) lowers the computational cost of atomistic simulations by representing groups of atoms as effective interaction sites, reducing the degrees of freedom of the system but often compromising structural fidelity or…
Ni nanoparticles are frequently used as catalysts for hydrogenation reactions as well as in hydrogen storage applications. Recently, we have shown that small Ni nanoparticles can absorb hydrogen at < 10 bar pressure to form Ni hydride.…
Metal halide perovskite semiconductors are promising materials for optoelectronic and photonic devices, including solar cells and next-generation coherent light sources. However, their low thermal conductivity limits the practical operation…
Machine-learning models for materials properties rest on two assumptions that standard validation never tests: that a model's features reflect the physics of the property rather than accidents of the training distribution, and that the…
Solid-state reactions remain the dominant route to inorganic materials, yet no large, machine-readable dataset reports their experimental protocols and outcomes with consistent provenance; this gap obstructs first-principles, data-driven,…
The emergence of moir\'e superlattices formed by twisting and stacking two-dimensional materials has created a need for characterization techniques capable of mapping sub-angstrom atomic reconstruction across micron-scale fields of view.…
Approximate explicit formulas for the hysteresis loops in the Stoner-Wohlfarth model are derived. We consider the hysteresis loops both for a single particle with a fixed easy-axis direction and for an ensemble of particles with randomly…
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…