Related papers: Electrochemical solid-state amorphization in the i…
Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…
Nanoparticles were predicted to exhibit unique physical properties due to quantum size effects, but their identification remains difficult. According to Kubo's theory, the gap size is inversely correlated with both the density of states at…
Understanding the mechanisms which relate properties of liquid and solid phases is crucial for fabricating new advanced solid materials, such as glasses, quasicrystals and high-entropy alloys. Here we address this issue for…
Advancing new ideas of rechargeable batteries represents an important path to meeting the ever increasing energy storage needs. Recently we showed rechargeable sodium/chlorine (Na/Cl$_2$) (or lithium/chlorine Li/Cl$_2$) batteries that used…
Despite recent significant developments of Si composites, use of silicon with significance in the anodes for Li-ion batteries is still limited. In fact, nominal energy density is to be saturated around ~750 Wh/L regardless of cell-types…
The shape memory effect and pseudoelasticity in Cu nanowires is one possible pair of mechanisms that prevents high aspect ratio nanosized field electron emitters to be stable at room temperature and permits their growth under high electric…
Nanometric solid solution alloys are utilized in a broad range of fields, including catalysis, energy storage, medical application, and sensor technology. Unfortunately, the synthesis of these alloys becomes increasingly challenging as the…
The properties of helium-filled nanopores in amorphous silicon are elucidated by combining theoretical knowledge of helium electronic structure with the results of Scanning Transmission electron microscopy/electron energy loss spectroscopy…
Composite quantum materials are the ideal examples of multifunctional systems which simultaneously host more than one novel quantum phenomenon in physics. Here, we present a combined theoretical and experimental study to demonstrate the…
Molybdenum supported thin films of ScN, MgO and NaF with a Cu adatom have been studied in the framework of density functional theory. We have observed a charge transfer from the metal/film interface to the Cu atom and investigated its…
We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the…
Microstructure properties, phase transitions, and charge ordering in the LuFe2O4 materials have been extensively investigated by means of transmission electron microscopy (TEM). The (001) twins as a common defect frequently appear in the…
Temperature-driven polyamorphism has been reported in various supercooled liquids and glasses. The dynamical and structural routes followed by the system during such crossovers are however not universal and appear to be related to intrinsic…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Boosting the sensitivity of solid-state gas sensors by incorporating nanostructured materials as the active sensing element can be complicated by interfacial effects. Interfaces at nanoparticles, grains, or contacts may result in non-linear…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the…
Charge ordering (CO) is a phenomenon in which electrons in solids crystallize into a periodic pattern of charge-rich and charge-poor sites owing to strong electron correlations. This usually results in long-range order. In geometrically…
The quantum size effect has a significant impact on electrons, such that it can even change their topologically protected properties. An example of this phenomenon is the gap opening in the topologically protected gapless surface state in…
Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…