材料科学
Machine learning offers powerful tools to support experimental techniques, particularly for extracting latent features from large datasets. In magnetic materials, accurately estimating the interfacial Dzyaloshinskii-Moriya interaction…
The recent experimental realization of two-dimensional (2D) transition metal nitrides (TMNs, e.g., Mo5N6, {\delta}-MoN, and W5N6) opens new opportunities for exploring their fundamental physical properties at the two-dimensional limit. In…
Halide perovskites have revolutionized optoelectronics by demonstrating that long carrier lifetime can be achieved in materials processed in relatively uncontrolled environments, whereas conventional inorganic semiconductors typically…
Creep under a sustained load can persist for long times yet culminate in abrupt yielding or rupture, implying a finite lifetime even when the material appears solid. Here, we formulate lifetime prediction as Bayesian inference over an…
Spin inertia has been demonstrated to give rise to high-frequency nutational excitations beyond the conventional low-frequency precessional modes. Here, we demonstrate that the hybridization between precessional and nutational magnons may…
We present a quantitative study of many-body effects including the three-particle level on second-harmonic generation in monolayer MoS$_2$. Our approach combines many-body perturbation theory with time-dependent current-density-functional…
Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…
Ferroelectric materials such as BaTiO3 exhibit spontaneous polarization that can be reoriented by an external electric field, forming the basis of various memory, actuator, and sensor applications. The polarization switching behavior,…
Fast, and accurate prediction of ionic migration barriers ($E_m$) is crucial for designing next-generation battery materials that combine high energy density with facile ion transport. Given the computational costs associated with…
High-fidelity simulations are essential for predicting material behavior under high-velocity impact (HVI), but their accuracy depends on material models and parameters that are often calibrated by manual fitting to multiple costly…
Recently, rutile RuO$_2$ has attracted renewed interest due to expectations of prominent altermagnetic spin-splitting. However, accumulating experimental evidence suggests that in its bulk and thick-film forms, RuO$_2$ does not display any…
Designing high-entropy alloys (HEAs) that are both mechanically hard and possess soft magnetic properties is inherently challenging, as a trade-off is needed for mechanical and magnetic properties. In this study, we optimize HEA…
Density functional theory (DFT)-based simulations of materials have first-principles accuracy, but are very computationally expensive. For simulating various properties of multi-component alloys, the cluster expansion (CE) technique has…
The Doyle-Fuller-Newman model is arguably the most ubiquitous electrochemical model in lithium-ion battery research. Since it is a highly nonlinear model, its input-output relations are still poorly understood. Researchers therefore often…
A theoretical framework incorporating atomic-level interfacial details is derived to include the electronic structure of buried interfaces and describe the behavior of charge carriers in heterostructures in the presence of finite…
This investigation demonstrates that the pentagonal PdTe2 (penta-PdTe2) monolayer is a highly tunable two-dimensional (2D) photocatalyst, characterized by the bandgap of 1.75 eV and high hole mobility. Using density functional theory…
Molybdenum disulfide (MoS2) is a promising 2D transition metal dichalcogenide (TMD) for optoelectronics and quantum technology applications, but faces challenges in scalable synthesis and defect engineering. Oxygen-assisted chemical vapor…
The exchange bias (EB) in ferromagnetic/antiferromagnetic (FM/AFM) bilayer systems causes a shift of the magnetic hysteresis curve after field cooling through the N\'eel temperature of the AFM. In some cases, this shift is accompanied by an…
Laser-induced magnetization precession measurements in ferromagnets often reveal an anomalous decrease in the damping time near a field-induced second-order spin-orientation transition, a behavior that cannot be described by the linearized…
Chemical waves of CO oxidation on platinum surfaces exhibit complex spatio-temporal self-oscillations, yet the local electronic mechanisms driving their propagation remain poorly understood under operando conditions. In this work, we…