Materials Science
Bulk materials are governed by both short-range and long-range interactions, both of which are naturally captured in conventional density functional theory (DFT) calculations through Ewald summation of electrostatic contributions. In…
The quasi-one-dimensional material Bi4I4 hosts two crystallographically similar polymorphs that realize distinct topological insulating phases separated by a first-order structural transition near room temperature. This transition occurs…
Topologically non-trivial nodes emerging from flat-band crossings not only enhance unconventional topological responses but also play a fundamental role in exploring correlation-driven topological physics. Here, we report the exceptionally…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, including structural stability, mechanical strength, optical…
The $n = 1$ Ruddlesden-Popper titanates, NaRTiO$_{4}$ (R = rare-earth), exhibit a structural behaviour where non-centrosymmetry is driven by cooperative oxygen octahedral rotations (OORs) rather than conventional second-order Jahn-Teller…
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…