Related papers: Tuning the work function in transition metal oxide…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
Molecules adsorbing on metal surfaces form a variety of different surface polymorphs. How strongly this polymorphism affects interface properties is a priori unknown. In this work we investigate how strongly the surface polymorphism…
Recent researches in thermal energy harvesting have revealed the remarkable efficiency of thermionic energy converters comprising very low work function electrodes. From room temperature and above, this kind of converter could supply low…
Recent advances in creating complex oxide heterostructures, interfaces formed between two different transition metal oxides, have heralded a new era of materials and physics research, enabling a uniquely diverse set of coexisting physical…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
This a review article, which presents a general framework for the analysis of interatomic magnetic interactions in the spin-density-functional theory, which is based on the magnetic force theorem, make a link with the models for…
The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…
We have witnessed a wide range of theoretical as well as experimental investigations to envisage external stimuli induced changes in electronic, optical, and magnetic properties in the metal organic complexes, while hybrid perovskites have…
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.…
As symbolized by the Nobel Prize in Physics 2016, "topology" has been recognized as an essential standpoint to understand and control the physics of condensed matter. This concept may be spreading even into application areas such as novel…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
Explainable machine learning can help to discover new physical relationships for material properties. To understand the material properties that govern the activation energy for oxygen diffusion in perovskites and pyrochlores, we build a…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
Redox-based memristive devices are among the alternatives for the next generation of non volatile memories, but also candidates to emulate the behavior of synapses in neuromorphic computing devices. It is nowadays well established that the…
Amidst the growing importance of hydrogen in a sustainable future, it is crucial to develop coatings that can protect hydrogen-sensitive system components in reactive hydrogen environments. However, the prediction of the chemical stability…