Materials Science
Boron nitride nanotubes (BNNTs) provide wide-bandgap, optically transparent one-dimensional hosts for molecular dyes, limiting direct electronic participation of the host. Whether dye@BNNT systems produce bright, well-defined J- or…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
Achieving controllable spin polarization and its reversal in symmetry-compensated magnets. Here we demonstrate, using symmetry analysis and a minimal tight-binding model, that uniaxial strain removes these constraints by inducing…
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Phase-transforming pyroelectric materials have emerged as promising candidates for low-grade thermal energy harvesting. However, whether first-order transformations with large pyroelectric coefficient or second-order transformations with…
Coupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization has remained elusive. We present a fully ab…
The aim of the paper is to contribute to reaching a deeper understanding of the formation of relativistic effects in altermagnets. The focus of the paper is on the phenomena of weak ferromagnetism (WFM) and relativistic DFT calculations…
Persistent spin texture (PST) describes a unique spin-momentum locking in momentum space that maintains a uniform spin orientation through portions of the Brillouin zone (BZ), enabling exceptionally long spin lifetimes which are essential…
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…