材料科学
Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. While literature data are valuable for validation and reuse,…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
Artificial Intelligence is rapidly transforming materials science and engineering, offering powerful tools to navigate complexity, accelerate discovery, and optimize material design in ways previously unattainable. Driven by the…
Single-atom catalysts (SACs) maximize atom efficiency and exhibit unique electronic structures, yet realizing precise and scalable atomic dispersion remains a key challenge. Here, we report a non-equilibrium strategy for the scalable…
The cross-unitcell long displacements in some recent emergent ferroelectrics have actually challenged the classical definition of ferroelectricity, while the relative explorations are still in the early stage and even controversial. In this…
The domain structure of a MnSb$_2$Te$_4$ single crystal with a Curie temperature $T_C \approx 45~K$ was studied using the high-resolution Bitter decoration technique. Magnetotransport measurements confirm a soft ferromagnetic ordering with…
The degree of electronic coupling between individual layers in few-layer van der Waals heterostructures offers a route to engineer their magnetic, electronic, and optical functionalities. Using state-of-the-art first-principles…
Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials, with NC self-assembly offering opportunities to enable novel material properties. Here, we demonstrate that PbS NCs functionalized with strongly…
Magnesium is the lightest structural alloy, yet its practical use is limited by its low ductility. Recent studies suggest ductility enhancement in dilute Mg alloys may stem from favorable solute modification of <c+a> pyramidal I/II screw…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
AlN-GaN heterostructures are central to high-power and high-frequency electronics, including RF devices, power converters, and AI accelerators. An intermediate Al1-xGaxN (AlGaN) layer is often present, either unintentionally during growth…
Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular design approach for precisely modulating the optoelectronic properties of…
The spin properties of excitons and charge carriers in CsPbBr$_3$ lead halide perovskite crystals are investigated by spin-dependent light scattering in magnetic fields up to 10 T. Spin-flip Raman scattering spectra measured under resonant…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
The influence of oxygen stoichiometry on the uranium local environment is explored in epitaxial single crystal uranium oxide thin films grown by DC magnetron sputtering. Through post-growth annealing, the stoichiometry of as-grown UO$_{2}$…
Tuning and probing spin-valley coupling is key to understanding correlated ground states in 2$\it{H}$-TaS$_2$. Its magnetically intercalated analogue, Co$_{1/3}$TaS$_2$, introduces additional degrees of freedom, including modified…
Accurate optical constants are essential for modelling light propagation, absorption, and ultimately photovoltaic performance in state of the art perovskite solar cells and is especially important for multiple junction or tandem cells.…
Autonomous materials science, where active learning is used to navigate large compositional phase space, has emerged as a powerful vehicle to rapidly explore new materials. A crucial aspect of autonomous materials science is exploring new…
Two-dimensional (2D) flakes of ReSe2 structure were grown by chemical vapor deposition and investigated at room temperature using Raman, photoluminescence, and absorption spectroscopies. The Raman spectra revealed eighteen phonon modes in…
Nitrogen vacancy (NV) centers have been demonstrated as a useful tool in high pressure environments. However, the geometry and small working area of the diamond anvil cells (DACs) used to apply pressure present a challenge to effective…