Materials Science
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
High-entropy alloys (HEAs) are known for superb combination of performance attributes, making them ideal for advanced applications, e.g., nuclear engineering. The concept of cobalt-free HEAs aims to mitigate concerns about cobalt's…
The family of noncentrosymmetric rare-earth germanides RGaGe (R = Ce, Pr, Nd) provides a rich materials platform to explore the intertwined physics of strong magnetism, electronic correlations, and topological band structures. Through a…
Magnetic MAX phases are nanolaminated metals that combine ceramic-like thermal and mechanical stability with peculiar magnetic ordering, making them attractive for thin-film optoelectronics and spintronics. However, their magnetization…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We propose a minimal nonlinear closure ODE for the dynamic active-area factor of a battery interface and show that it exhibits a saddle-node bifurcation when the smoothing rate saturates with surface roughness. The closure is the simplest…
Solid-electrolyte interphase (SEI) growth is widely modeled cell-by-cell with chemistry-specific closures, yet its underlying kinetic scaling is rarely tested across chemistries. By compiling cycle-resolved data from public long-cycle…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
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…