Related papers: Calcium peroxide from ambient to high pressures
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
Recent high-pressure studies found that superconductivity can be achieved under very low pressure in the parent iron arsenide compound CaFe2As2, although details of the sharpness and temperature of transitions vary between liquid medium and…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657{\deg}C and 505{\deg}C. Below a…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
Rattling-induced superconductivity in the beta-pyrochlore oxide RbOs2O6 is investigated under high pressures up to 6 GPa. Resistivity measurements in a high-quality single crystal show that the superconducting transition temperature Tc…
Calcium monohydroxide radical (CaOH) is receiving an increasing amount of attention from the astrophysics community as it is expected to be present in the atmospheres of hot rocky super-Earth exoplanets as well as interstellar and…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
High stability and oxygen permeability are two prominent requirements for the oxygen transport membrane candidates used as industrialization. Herein, we report several composite membranes based on…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
The ground state of BaFe12O19 (BFO) is controversial as three different quantum states, namely quantum paraelectric, frustrated antiferroelectric and quantum electric dipole liquid (QEDL), have been proposed. We have investigated the…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
CaFe$_2$As$_2$ has been found to be exceptionally sensitive to the application of hydrostatic pressure and superconductivity has been found to exist in a narrow pressure region that appears to be at the interface between two different phase…
Perovskite-type iron oxides with Fe4+ ions have attracted much attention for their versatile helimagnetic phases. While the introduction of a layered A-site ordered structure to AFeO3 with Fe4+ ions potentially lead to novel helimagnetic…