Related papers: Double Layer-Interlocked Crystals of Nitrogen-Rich…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The…
We report the first observation of homogeneous crystallization in simulated high-dimensional ($d > 3$) liquids that follow physically realistic dynamics and have system sizes that are large enough to eliminate the possibility that…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
A polymorph of the bilayer nickelate La3Ni2O7 that displays an alternating single-layer (SL) and trilayer (TL; 1313) stacking pattern has recently been discovered. Signatures of superconductivity under pressure have been found in this…
In this present investigation, we discussed the synthesis, microstructure, and hydrogen storage behavior intermetallic Laves phase in a hexanal TiVZrMnCoFe high entropy alloy. In this HEA, three elements are hydride-forming elements and the…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
The phase coexistence of chemically ordered L1_0 and chemically disordered structures within binary alloys is investigated, using the NiMn system as an example. Theoretical and numerical predictions of the signatures one might expect in…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…
Since the pioneering works of Peierls, one-dimensional materials have attracted great attention. Still, the synthesis of truly monoatomic chains remains elusive. In this study, we explore a novel path of experimental synthesis of monoatomic…
Li$_2$AuH$_6$ and Li$_2$AgH$_6$ have been proposed as promising candidates for high-temperature superconductors under ambient pressure. While previous studies confirm the dynamic stability of these two thermodynamically unstable systems,…
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
The discovery of high-temperature superconductivity in bulk La$_3$Ni$_2$O$_7$ under high hydrostatic pressure and, more recently, biaxial compression in epitaxial thin films has ignited significant interest in understanding the interplay…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theory (DFT) calculations, we find that stoichiometric NdNiO2 is…
Super-hard C5 with lon topology (lon: Lonsdaleite hexagonal diamond) and characterized by the presence of sp3 and sp2 -like carbon sites is devised from crystal chemistry and used as template matrix structure for identifying original…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
We address necklace solitons supported by circular waveguide arrays with out-of-phase modulation of nonlinearity and linear refractive index. Such two-dimensional necklace solitons appear as rings of multiple out-of-phase bright spots. We…
Layered heterostructure materials with two different functional building blocks can teach us about emergent physical properties and phenomena arising from interactions between the layers. We report the intergrowth compounds…