Related papers: One-for-multiple substitution in solid solutions
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
The primordial lithium problem remains a persistent motivation for new-physics modifications of Big Bang nucleosynthesis, yet the precision of the observed deuterium abundance now places strong constraints on such attempts. This indicates…
The influence of a partial substitution with sulphur into Te sites on the crystal, electronic and magnetic structures of FeTe is investigated by DFT calculations. The results reveal a phase transition from the antiferromagnetic…
Barium is a neutron capture element, that, in open clusters, is frequently over-abundant with respect to the Iron. A clear explanation for this is still missing. Additionally, its gradient across the Galactic disk is poorly constrained. We…
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO$_3$ and La$_2$Ce$_2$O$_7$, using our previously presented method for calculating Hirshfeld-I charges…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Mn site is substituted with closed shell ions (Al, Ga. Ti, Zr and a certain combination of Zr and Al) and also with Fe and Ru ions carrying the magnetic moment (S=5/2 and 2 respectively) at a fixed concentration of 5 at. %. Substitution did…
The light elements, Li, Be, and B, provide tracers for many aspects of astronomy including stellar structure, Galactic evolution, and cosmology. We have taken spectra of Be in 117 metal-poor stars ranging in metallicity from [Fe/H] = -0.5…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Solar thermochemical hydrogen production (STCH) is a renewable alternative to hydrogen produced using fossil fuels. While serial bulk experimental methods can accurately measure STCH performance, screening chemically complex materials…
With first-principles theoretical analysis of the local structure using Bond Orientational Order parameters and Voronoi partitioning, we establish (a) HCP$\rightarrow$BCC structural transformation in high-entropy alloys (HEAs)…
The first eight elements of the periodic table are discussed: H, He, Li, Be, B, C, N, and O. They are referred to as key elements, given their important role in stellar evolution. It is noteworthy that all of them were initially synthesized…
We used chemical equilibrium calculations to model thermal metamorphism of ordinary chondritic material as a function of temperature, pressure, and trace element abundance and use our results to discuss volatile mobilization during thermal…
In the Bi cuprates, the presence of a near 1$\times$5 superstructure is well known. Usually, this superstructure is suppressed by the substitution of lead, but there have been reports of a phase separation in so called {\alpha} and {\beta}…
Differential abundances of C, O, Mg, Al, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, Y, and Zr were determined from high signal-to-noise VLT/UVES spectra for 25 turnoff stars with -2.4 < [Fe/H] < -1.3. Effective temperatures were obtained from…
We propose a simple yet effective route to the design of superalkalis, by successive alkali metal substitution in borazine (B3N3H6). Using Li atoms, our density functional calculations demonstrate that the vertical ionization energy (VIE)…
We study low-salt, binary aqueous suspensions of charged colloidal spheres of size ratio Phi = 0.57, number densities below the eutectic number density n_E, and number fractions of p = 1.00-0.40. The typical phase obtained by solidification…
We have determined Be abundances in 50 F and G dwarfs in the mass range of 0.9 $\leq$ M$_\odot$ $\leq$ 1.1 as determined by Lambert & Reddy. The effective temperatures are 5600 to 6400 K and metallicities from $-$0.65 to +0.11. The spectra…
We have derived beryllium abundances in a wide sample of stars hosting planets, with spectral types in the range F7V-K0V, aimed at studying in detail the effects of the presence of planets on the structure and evolution of the associated…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…