Related papers: One-for-multiple substitution in solid solutions
Copper-based catalysts are of particular interest for electrochemical reduction of CO$_2$ (CO2RR) as products beyond CO can form. To improve activity and selectivity, several studies have focused on the addition of other elements as…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
A percolation model is proposed to explain the structural phase transitions found in Li$_{1-x}$H$_x$IO$_3$ mixed crystals as a function of the concentration parameter $x$. The percolation thresholds are obtained from Monte Carlo simulations…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
The concept of a supersolid state is paradoxical. It combines the crystallization of a many-body system with dissipationless flow of the atoms it is built of. This quantum phase requires the breaking of two continuous symmetries, the phase…
High resolution (R > 40 000) and high S/N spectra have been acquired with UVES on the VLT-Kueyen (Paranal Observatory, ESO Chile) for several main sequence turnoff stars (V ~ 17 mag) and subgiants at the base of the Red Giant Branch (V ~ 16…
To reduce material and processing costs of commercial permanent magnets and to attempt to fill the empty niche of energy products, 10 - 20 MGOe, between low-flux (ferrites, alnico) and high-flux (Nd2Fe14B- and SmCo5-type) magnets, we report…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…
The primary objective of this study is to accurately determine the abundances of Cu, Sr, Y, Zr, Ba, La, and Ce in selected solar-type stars. This will allow us to establish observational abundance-metallicity and abundance-age relations and…
We point out that the cosmological abundance of ${}^7$Li can be reduced down to observed values if during its formation Big Bang Nucleosynthesis is modified by the presence of light electrically neutral particles $X$ that have substantial…
The lithium problem arises from the significant discrepancy between the primordial 7Li abundance as predicted by BBN theory and the WMAP baryon density, and the pre-Galactic lithium abundance inferred from observations of metal-poor…
Antimony telluroiodide (SbTeI) is predicted to be a promising material in many technological applications based on theoretical simulations, however the bulk structure solution remains elusive. We consolidate SbTeI belonging to the…
Synthetic barlowite, Cu4(OH)6BrF, has emerged as a new quantum spin liquid (QSL) host, containing kagome layers of S=1/2 Cu2+ ions separated by interlayer Cu2+ ions. Similar to synthetic herbertsmithite, ZnCu3(OH)6Cl2, it has been reported…
Metal halide perovskite solar cells have achieved dramatic improvements in their power conversion efficiency in the recent past. Since compositional engineering plays an important role in optimizing material properties, we investigate the…
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied…
In this study, we investigate the structure-stability relationship of hypothetical Nd-Fe-B crystal structures using descriptor-relevance analysis and the t-SNE dimensionality reduction method. 149 hypothetical Nd-Fe-B crystal structures are…
$^4$He nanodroplets doped with an alkali ion feature a snowball of crystallized layers surrounded by superfluid helium. For large droplets, we predict that a transitional supersolid layer can form, bridging between the solid core and the…
Theoretical prediction of surface stellar abundances of light elements -- lithium, beryllium, and boron -- represents one of the most interesting open problems in astrophysics. As well known, several measurements of 7-Li abundances in…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…