Related papers: Krypton oxides under pressure
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
A comprehensive study of the structural properties of the heavily investigated rare-earth A2Ir2O7 series under extreme conditions is presented. The series is covered by studying iridates with A = Pr, Sm, Dy-Lu. Temperature- and…
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…
Dense hadronic matter at low temperature is expected to be in crystal and at high density make a transition to a {\em chirally restored but color-confined} state which is a novel phase hitherto unexplored. This phase transition is predicted…
We present electronic structure calculations of a CrO$_{2}$ compound in the paramagnetic state within the computational scheme of density-functional theory combined with dynamical mean-field theory. We find that CrO$_{2}$ in the…
The evolution of the gluon plasma produced with saturation initial conditions is calculated via transport theory for nuclear collisions with 0.1 <sqrt(s) <10 A TeV. The effective longitudinal pressure is found to remain significantly below…
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…
We use a statistical-thermodynamic model to investigate the formation and composition of noble-gas-rich clathrates on Pluto's surface. By considering an atmospheric composition close to that of today's Pluto and a broad range of surface…
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…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
We present a study of cationic and protonated clusters of neon and krypton. Recent studies using argon have shown that protonated rare gas clusters can have very different magic sizes than pure, cationic clusters. Here we find that neon…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that these compact boron-rich phases are stabilized further under…
A novel oxychloride, Sr$_{3}$Ni$_{2}$O$_{5}$Cl$_{2}$, was synthesized for the first time under high pressure of 10 GPa at 1400 ${}^\circ$C, motivated by a theoretical prediction of its potential superconductivity under ambient pressure.…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The mechanism of string creation for light quarks developed earlier is considered for nonzero quark chemical potential. A strong modification of the confining string due to finite quark density (chemical quark potential $\mu$) is observed.…
The elliptic flow (squeeze-out) of neutrons, protons and light complex particles in reactions of neutron-rich systems at relativistic energies is proposed as an observable sensitive to the strength of the symmetry term in the equation of…
Under pressure, metals exhibit increasingly shorter interatomic distances. Intuitively, this response is expected to be accompanied by an increase in the widths of the valence and conduction bands and hence a more pronounced…
Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a metastable B6C with R-3m symmetry is found to be…