材料科学
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…
In this work, three InAs/InAs$_{0.65}$Sb$_{0.35}$ superlattices with different periods were investigated using photoluminescence and photoreflectance measurements and their band structure was simulated using a 14 bulk-band kp model. The…
The temperature dependence of the spontaneous magnetization of Ni2MnGa and other ferromagnets can be described in reduced coordinates by the superellipse equation using a single dimensionless parameter. This critical exponent parameter…
Predicting degradation rates is an important task in the development of new perovskite solar cells (PSCs). In this paper, we explore the feasibility of solving this problem using Machine Learning models supported by LLM tools. We consider…
The phenomenological theory of martensite crystallography (PTMC) developed in the 1950s explains the main crystallographic and microstructural features of martensite in shape memory alloys, such as the habit planes of bi-variant laminate…
Uniaxial spintronic heterostructures constitute compact THz emitters under femtosecond optical excitation, with emission amplitude and polarization governed by the applied magnetic field is presented. We demonstrate here efficient…
We report the emergence of adsorption-induced magnetism from heterohelicene molecules on a non-magnetic Cu(100) surface. Spin-polarized low-energy electron microscopy (SP-LEEM) measurements reveal spin-dependent electron reflectivity for…