Materials Science
A modification of classical nucleation theory is carried out as applied to solid solutions under irradiation, taking into account the influence of ballistic re-solution on the nucleation kinetics of pure unary (single-component) and…
Crystallographic orientation analysis revealed that DyNi2 grew epitaxially on Ni, whereas NdNi2 does not. To elucidate the microscopic origin of this contrasting behavior, we constructed atomistic models of Ni/Rare-earth (RE)Ni2 interfaces…
Spontaneous polarizations (PSs) of BaTiO3 and SrTiO3 under various conditions are calculated ab initio using different exchange-correlation functionals. The extensive theoretical sets of PS vs. ion positions are found to lie on a single…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
Magnetic-field-driven Lifshitz transitions are typically considered zero-temperature phenomena involving Fermi-surface reconstruction without symmetry breaking. Here, we report an unconventional Lifshitz transition in TaCo2Te2 that emerges…
Mechanical instabilities in thin solids offer a powerful route to engineer nonlinear responses, yet their controlled use in functional crystalline oxides has remained largely unexplored. Notably, by changing the aspect ratio of solids, the…
Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate,…
Scientific discovery is severely bottlenecked by the inability of manual curation to keep pace with exponential publication rates. This creates a widening knowledge gap. This is especially stark in photovoltaics, where the leading database…
This paper presents a full 3D Method of Moments (MoM) simulation for analysis of scattering from nano-scale chiral ribbon structures under optical vortex illumination to aim to investigate electromagnetic mechanism of circular dichroism…
Thin film deposition on weakly interacting substrates exhibits a unique growth mode characterized by initially strong island formation and rapidly increasing roughness, which reaches a maximum and subsequently decreases as the film returns…
Nanostructured transition metal oxides (TMO) are extensively explored materials for non-enzymatic glucose sensors. TMOs such as Iron oxides( {\alpha}-Fe2O3, {\gamma}-Fe2O3, Fe3O4, etc.), NiO, CuO, Cr2O3, etc. have been utilized as…
The effect on the resistive switching (RS) mechanism in organic semiconductor (OSC), Poly(3-hexylthiophene-2,5-diyl) (P3HT), due to the presence of the perforated bottom electrode (PBE) is investigated. The simulation shows a high local…
Chirality and topology are fundamental and ubiquitous in nature. Symmetry has proven to be a powerful tool for predicting topological phonons. However, to date, topological phonon emergent particles (EMPs) have not been systematically…
Predicting atomic-scale interfacial structures remains a central challenge in materials science due to their structural complexity and the difficulty of direct comparison between computational and experimental results. In this study, we…
Emergent quasiparticles in solids often exhibit unique topological properties as a result of the complex interplay between charge, orbital, spin and lattice degrees of freedom. Among these quasiparticles, the polaron occupies a special…
Magnetic nanoparticles beyond the single-domain limit often develop vortex-like magnetization textures arising from the competition between exchange and magnetostatic energies. While such states are routinely studied using micromagnetic…
There are conflicting predictions and reports on the character of the exciton Mott transition (EMT) in monolayer transition metal dichalcogenides. It could be either a discontinuous or a continuous transition from the excitonic to the…
Potassium niobate (KNbO3) is a prototypical perovskite ferroelectric with large electro-optic and nonlinear optical responses, high optical damage thresholds and a rich sequence of temperature-driven phase transformations, making it a…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
Angle-resolved photoemission spectroscopy (ARPES) provides a direct access to the electronic band structure of solid and molecular systems. The momentum range accessible by this technique depends directly on the photon energy used, and…