材料科学
Lanthanide-doped fluorides are promising materials for advanced photonic and quantum applications due to their wide bandgap, low phonon energy, and chemical stability. In this work, we present a systematic comparative study of ytterbium…
Hybrid ferromagnetic metal/organic interfaces (spinterfaces) exhibit unique properties, including spin filtering. In parallel, chiral organic molecules can themselves induce efficient spin filtering, leading to unexpectedly high spin…
Momentum-resolved spin textures and potential valley-contrasting physical properties in the momentum space are two intriguing characteristics of noncentrosymmetric materials, and they have broad applications in spintronics and…
Chalcogen-terminated van der Waals MXenes (M2CX2; M = Nb, Ta; X = S, Se) provide a robust platform for exploring strong spin-orbit coupling and proximity engineering. To probe their tunability and guide optimization of emergent properties,…
The realization of $p$-type doping in wide-band-gap oxide semiconductors remains a major challenge, particularly in $\beta-Ga_2O_3$ where nitrogen has long been considered a potential acceptor dopant but has consistently failed to produce…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
Olivine is the dominant mineral in Earth's upper mantle and therefore controls mantle rheology and the mechanics of plate tectonics. The constitutive laws for dislocation-mediated deformation of olivine depend on the nature, density, and…
In this work, we investigate the temperature-dependent behavior of the pure (undoped) Cu(100) surface using first-principles calculations within the Density Functional Theory framework. One of the main objectives is to determine whether the…
We report that the quantum-confined Stark effect spectrum exhibits a nearly rigid redshift while preserving its characteristic peak spacing patterns when increasing the electric field strength F. Using InGaN as a model system, we uncover…
Diamond and gallium nitride are complementary semiconductors for forming p-n junctions because of their respective doping limitations. Understanding the band alignment of grafted diamond/GaN heterojunctions is therefore essential for…
We used angle-resolved Brillouin-Mandelstam light-scattering spectroscopy to monitor surface and bulk acoustic phonons in diamond along the <100> and <110> crystallographic directions across a temperature range from 10 K to 300 K. The…
Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained…
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Based on classical concept, solidification of alloys is a direct transition from liquid phase to solid phase, by which dendrites and dendritic segregation are produced. Through in-situ and real time morphology observation and XRD test…
Multiscale modeling is essential for understanding the complex behavior of materials. However, accurately transferring all relevant information from one scale to another has remained an outstanding challenge. Neural operators,…
Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics…
Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…
Dynamic reconfiguration of charge carriers in confined ion-channels under electrical stimulation produces memory effects, where the internal resistance depends on history of the electric field. Vermiculite nanofluidic devices harness this…