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The confluence of state-of-the-art electronic-structure computations and modern synthetic materials growth techniques is proving indispensable in the search for and discovery of new functionalities in oxide thin films and heterostructures.…
In recent years it has become possible to study the properties of nanocrystalline metals through atomic-scale simulations of systems with realistic grain sizes. A brief overview of the main results is given, such as the observation of a…
The ability to synthesize and control two-dimensional (2D) crystals creates numerous opportunities for studying emergent states of matter and their novel functionalities. Freestanding films provide a particularly versatile platform for…
New emerging disciplines such as Nanoionics and Iontronics are dealing with the exploitation of mesoscopic size effects in materials, which become visible (if not predominant) when downsizing the system to the nanoscale. Driven by the…
The employment of femtosecond pulsed lasers has received significant attention due to its capability to facilitate fabrication of precise patterns at the micro- and nano- lengths scales. A key issue for efficient material processing is the…
Thin films made of deformable micro- and nano-units, such as biological membranes, polymer interfaces, and particle-laden liquid surfaces, exhibit a complex behavior during drying, with consequences for various applications like wound…
The emerging field of on-chip integration of nanophotonic devices and cold atoms offers extremely-strong and pure light-matter interaction schemes, which may have profound impact on quantum information science. In this context, a…
Microstructured materials, such as architected metamaterials and phononic crystals, exhibit complex wave propagation phenomena due to their internal structure. While full-scale numerical simulations can capture these effects, they are…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
Exploiting the emerging nanoscale periodicities in epitaxial, single-crystal thin films is an exciting direction in quantum materials science: confinement and periodic distortions induce novel properties. The structural motifs of interest…
Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly…
A mathematical model is developed to analyze the growth/decay rate of surface perturbations of an ultrathin metal film on an amorphous substrate (SiO_{2}). The formulation combines the approach of Mullins [J. Appl. Phys. v30, 77, 1959] for…
Understanding and mastering the mechanical properties of metallic nanoparticles is crucial for their use in a wide range of applications. In this context, we use atomic-scale (Molecular Dynamics) and continuous (Finite Elements)…
The interaction of high-energy electrons and X-ray photons with soft semiconductors such as halide perovskites is essential for the characterisation and understanding of these optoelectronic materials. Using nano-probe diffraction…
Recently, nanolaminated ternary carbides have attracted immense interest due to the concomitant presence of both ceramic and metallic properties. Here, we grow nanolaminate Ti3AlC2 thin films by pulsed laser deposition on c-axis-oriented…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The rapid advancement of digital technologies necessitates significant progress in functional materials, which are often derived from scarce elements and involve complex manufacturing processes. Additionally, the trend towards…
Ultrafast magnetization dynamics probes the most fundamental properties of magnetic materials, exploring questions about the fundamental interactions responsible for magnetic phenomena. Thermal effects are known to be extremely important…