Related papers: Stable ordered structures of binary technetium all…
A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a…
We present a high-precision, differential elemental abundance analysis of the HAT-P-1 stellar binary based on high-resolution, high signal-to-noise ratio Keck/HIRES spectra. The secondary star in this double system is known to host a…
Strontium titanate is an incipient ferroelectric in which superconductivity emerges at exceptionally low doping levels. Remarkably, stabilizing the polar phase through strain or chemical substitution has been shown to significantly enhance…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We examine the Pb and Th abundances in 27 metal-poor stars (-3.1 < [Fe/H] < -1.4) whose very heavy metal (Z > 56) enrichment was produced only by the rapid (r-) nucleosynthesis process. New abundances are derived from HST/STIS, Keck/HIRES,…
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the…
Binary and ternary materials with average atomic number (Z) of 10 have average valence electrons of 2.67. The material specific characterization dataset (MSCD) scheme, superconductivity symmetry search rules and the Tc estimation formula,…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
Matter under irradiation may enter unusual transient states, outside of its equilibrium phase diagram. One of such states is a superionic-like state, in which one sublattice of a compound liquifies, whereas another one remains solid. Here,…
The synthesis of ternary acetylides Li2TeC2 and Na2TeC2 is presented as the first example of ternary acetylides with metalloid elements instead of transition metals. The synthesis was carried out by the direct reaction of the corresponding…
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…
A simple model of charge ordering is considered. It is shown explicitly that at any deviation from half-filling ($n \neq 1/2$) the system is unstable with respect to phase separation into charge ordered regions with $n = 1/2$ and metallic…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
The prototype compound for the neutral-ionic phase transition, namely TTF-CA, is theoretically investigated by first-principles density functional theory calculations. The study is based on three neutron diffraction structures collected at…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new…
We report the growth, structure and characterization of BaZnGa, identifying it as the sole known ternary compound in the Ba-Zn-Ga system. Single crystals of BaZnGa can be grown out of excess Ba-Zn and adopt a tI36 structure type. There are…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…