材料科学
The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…
Recently, the topic of altermagnetism has attracted tremendous attention and RuO2 have been demonstrated to be one of the most promising altermagnetic candidates. However, disputes still remain on the existence of magnetic order in RuO2.…
We develop highly corrosion-resistant and conductive Ti-Nb-O coatings for metallic components -- bipolar plates (BPPs) and porous transport layers (PTLs) -- in PEM water electrolyzers. Using reactive high-power impulse magnetron sputtering…
Quantum wells made of two-dimensional organic-inorganic hybrid perovskites (2D-PKs) offer a high degree of flexibility in tailoring optoelectronic properties through carrier confinement and functional interlayers. Compared to their 3D…
We report an experimental study of the magnetic-field dependence of the optically pumped valley polarization in an epitaxial tungsten diselenide (WSe$_2$) monolayer grown by molecular-beam epitaxy (MBE) on a hexagonal boron nitride (hBN)…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
The design and fabrication of room-temperature ferrotoroidic materials and magnetic semiconductors are recognized worldwide as a great challenge, and of both theoretical and practical importance in the field of condensed matter physics and…
Natural optical activity (NOA), the ability of a material to rotate the plane of polarized light, has traditionally been associated with structural chirality. However, this relationship has often been oversimplified, leading to conceptual…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of…
We propose to incorporate grain boundary (GB) anisotropy in phase-field modeling by extending the standard partial differential equations formulation to include a nonlocal functional of an orientation field. Regardless of the number of…
A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconductors and insulators by patterning spin qubits at…
To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
We present a computational method and apply it to study phonon relaxation in face-centered cubic (fcc) nickel (Ni). The phonons are excited beyond their thermal equilibrium population, and the relaxation behavior is analyzed as a function…
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff distance, and the angular momentum. By studying these…
Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the…
We investigate the low-temperature spin dynamics of epitaxial lithium aluminum ferrite (LAFO) thin films using broadband ferromagnetic resonance (FMR) spectroscopy from 0.44 K to 68 K. The results reveal a crossover from conventional cubic…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
In materials science, data are scarce and expensive to generate, whether computationally or experimentally. Therefore, it is crucial to identify how model performance scales with dataset size and model capacity to distinguish between data-…
Heterostructures comprising ferromagnet (FM) and heavy metals (HM) with perpendicular magnetic anisotropy (PMA) and interfacial Dzyaloshinskii-Moriya interaction (iDMI) can host chiral domain walls and topological spin textures, making them…