材料科学
Electron-beam irradiation limits atomic-resolution characterization of beam-sensitive hybrid materials, yet quantitative models that connect \textit{in situ} spectroscopy to dose-dependent degradation remain scarce. Here we use a…
We formulate a generalized continuum theory of phonon angular momentum in crystals by introducing a local SO(3) material frame in addition to the macroscopic displacement field. The local frame represents rotational optical degrees of…
Emerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial strain distributions remains challenging.…
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition kinetics in situ remains challenging.…
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…
Layered niobium oxide dihalides NbOX2 (X = I, Cl), as a new family of Van der Waals (vdW) ferroelectrics, have attracted extensive attention, while achieving non-volatile modulation of their optical and electrical properties remains…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
Material strength is a classical concept with renewed importance in fracture mechanics, particularly in crack nucleation in brittle solids. We formulate material strength in finite elasticity and examine its geometric, constitutive, and…
Having been extensively studied during last decades in the fields of thermoelectics and ionic conductors, the $\alpha $ phase of Cu$_{2}$Se with antfluoride crystal structure has recently emerged as a topological zero-gap semimetal with a…
Altermagnets are a class of materials with compensated magnetic moments, in which spin sublattices are related by specific symmetries other than inversion or translation. This allows time-reversal symmetry to be broken without a net…
Organic semiconductors (OSCs) are widely explored for flexible optoelectronic technologies, with performance governed not only by molecular design, but also by solid-state packing, which can give rise to polymorphism.…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
Coherent elastic strain is an important but often neglected contribution to phase-separation thermodynamics in alloy systems where decomposed phases have appreciable lattice mismatch. We develop a thermodynamic framework that incorporates…
Laser annealing offers a promising route to back end of the line fabrication of ferroelectric thin film transistors based on hafnium-zirconium oxide (HZO). Due to the wide band gap of this material, previous reports have studied the…
The mechanisms underlying magnon damping are of fundamental and technological interest in low-damping materials. We find low-damping ferrimagnetic insulator Li$_{0.5}$Al$_{1.0}$Fe$_{1.5}$O$_4$ (LAFO) thin films to be a promising model…
The Berry connection is a gauge-dependent quantity frequently used to describe the optical response of solids. Its evaluation requires a k-derivative with respect to the cell periodic-part of the Bloch-functions and is commonly calculated…
In solid-state batteries, ceramic solid electrolytes are penetrated by dendrites when plating above a critical current density $J_\mathrm{crit}$. A dendrite will propagate by metal deposition at a pre-existing dendrite tip if the mechanical…
We propose metal-organic frameworks (MOFs) as tunable platforms for nonlinear Hall responses. A universal analytical downfolding scheme maps $C_3$-symmetric frameworks onto star- and honeycomb-lattice models, reproducing first-principles…
We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using…
We study samples and a dipolar model of magnetic rods arranged on twisted polygonal clusters in terms of the twist angle. We find that the relative twist between polygons induces noncollinear chiral phases, ranging from flux vortex closure…