Materials Science
Phase-change memory (PCM) is a mature technology for fast, scalable, non-volatile data storage, with applications spanning embedded memory, as well as in-memory and neuromorphic computing. PCM predominantly relies on chalcogenide alloys,…
The realization of correlated layered magnets hosting robust ferromagnetism with emergent topological transport remains a key challenge in quantum materials. Here we report the first catalyst-free chemical vapour deposition growth of…
Temperature-dependent electrical resistivity $\rho(T)$ is one of the most common types of experimental data analyzed in condensed matter physics. For one group of pure metals, the actinides, experimental $\rho(T)$ curves differ radically…
Atomic-scale understanding of the surface elementary processes in metalorganic vapor phase epitaxy (MOVPE) of GaN has so far relied on static density-functional-theory (DFT) energetics and on first-principles molecular dynamics (FPMD)…
Despite its promise as a lead-free alternative, the practical application of Cs2AgBiBr6 in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these challenges, we synthesized Cs2AgBi0.5Fe0.5Br6…
Understanding the effects of doping on the crystal structure and optical properties of semiconductor materials is crucial for advancing next-generation semiconductor and photonic technologies. Although various studies have focused on doped…
The atomistic understanding of flash sintering (FS) remains speculative, despite its efficiency and versatility in materials processing. Employing first-principles calculations we demonstrate how charge compensation of a range of defects in…
Multi-ionic materials pose a distinct representational challenge in machine learning-driven materials design. Different from single-molecule or composition-based materials, their properties arise from how charged building blocks aggregate…
By using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiCdSb. For calculating electron transport properties, accurate…
Two-dimensional van der Waals materials promise electronic, optoelectronic, and quantum technologies, yet depth-resolved characterization remains challenging. Here, we demonstrate standing-wave photoemission electron microscopy (SW-PEEM)…
Hydrogen absorption in magnetic thin film nanostructures can modulate their electronic, magnetic, and transport properties by modifying the electronic structure and lattice strain. However, the influence of composition and nanostructuring…
Hybrid metal-halide perovskites are soft semiconductors in which electronic excitations are strongly influenced by lattice distortions and structural phase transitions. An important open question is whether ferroelastic symmetry breaking…
The $J$-integral is a fundamental concept in fracture mechanics, quantifying the energy release rate that drives crack propagation. While extensively implemented in finite element (FE) codes and adapted for atomistic calculations, its…
Designing quantum materials for coherent optical properties is a central agenda in quantum technology. Semiconductor quantum dots are an emerging approach for controlling coherent optical properties via confinement effects, tunable band…
The characterization of electronic materials has traditionally been stratified into two distinct regimens: industry-scale automated systems to inspect materials for defects and ensure quality (such as in the semiconductor industry), and…
Routine cement performance characterization provides continuous quality control data, but its information content for performance inference and transferability across independent producers remains uncertain. This study analyzes 476 cement…
Ion migration in halide perovskites is often associated with defects, irreversible processes, and structural instability, making them largely impractical for photo-switching applications. Here, we demonstrate a physical mechanism for…
Aluminum alloys are widely used in research reactor systems, yet the mechanisms governing irradiation-induced degradation remain poorly understood. Here we combine conventional cascade-overlap molecular dynamics simulations with an…
The magnetic proximity effect in van der Waals heterostructures exerts a significant impact on the properties of adjacent materials. Here, we propose van der Waals heterostructures composed of monolayers ferromagnets (FM) and altermagnets…
Charge-density-wave (CDW) phases in 1T transition-metal dichalcogenides arise from strong electron-phonon coupling and accompanying lattice instabilities. Capturing their temperature-dependent structural evolution using conventional…