Related papers: Calcium peroxide from ambient to high pressures

Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…

Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…

The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…

Another phase transition that is probably of first order is found in the beta-pyrochlore oxide superconductor KOs2O6 with a superconducting transition temperature Tc of 9.6 K. It takes place at Tp=7.5 K in the superconducting state in a…

The layered sodium cobalt oxyhydrate superconductor Na0.3CoO2*1.4H2O is shown through X-ray diffraction and thermogravimetric studies to be one of a series of hydrated phases of Na0.3CoO2. Further, it is shown that the material is…

The superconducting pyrochlore oxide Cd2Re2O7 (Tc = 1 K), which is now considered as a candidate of the spin-orbit-coupled metal, shows an inversion-symmetry-breaking structural transition at Ts1 = 200 K. Ts1 decreases with increasing…

We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…

A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of…

We report measurements of electrical resistivity under pressure to 5.8 GPa, magnetization to 6.7 GPa,and ac susceptibility to 7.1 GPa in KFe2As2. The previously reported change of slope in the pressure dependence of the superconducting…

In the pressure range 5-12 GPa the fractional valence of cerium is independent of pressure because of the coexistence of two or more structural phases. The observation of a single crystallographic structure in this pressure range arises…

Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…

We present detailed ab-initio lattice dynamical analysis of the Fe-O infinite-layer compounds CaFeO2 and SrFeO2 in various magnetic configurations. These indicate strong spin-phonon coupling in SrFeO2 in contrast to that in case of CaFeO2.…

At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…

A series of composites based on (100-x)wt.%Ce0.9Pr0.1O2-{\delta}-xwt.%Pr0.6Ca0.4FeO3-{\delta} (x = 25, 40 and 50) doped with the cheap and abundant alkaline earth metal Ca2+ at the A-site has been successfully designed and fabricated. The…

We have performed ab initio calculations for new high-pressure phase of Ca-VI between 158-180 GPa. The study includes elastic parameters of mono- and poly-crystalline aggregates, electronic band structure, lattice dynamics and…

Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…

Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…

The formation of solid calcium carbonate (CaCO3) from aqueous solutions or slurries containing calcium and carbon dioxide (CO2) is a complex process of considerable importance in the ecological, geochemical and biological areas. Moreover,…

We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…