Related papers: Structural behavior of uranium dioxide under press…
We report a structural phase transition found at Ts = 200 K in a pyrochlore oxide Cd2Re2O7 which shows superconductivity at Tc = 1.0 K. X-ray diffractionexperiments indicate that the phase transition is of the second order, from a…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
Interatomic potentials of uranium dioxide are investigated on their applicability to model structural stabilities beyond fluorite phase by comparing with ab-initio results. A high pressure cotunnite phase and loosely stacking virtual…
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The…
Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
A detailed high pressure investigation is carried out on $Fe_4Nb_2O_9$ using angle resolved x-ray diffraction and Raman spectroscopy measurements. We find a structural transition from the ambient trigonal phase to a monoclinic phase above…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
Structural, magnetization and heat capacity studies were performed on Ce$_2$(Pd$_{1-x}$Ni$_x$)$_2$Sn ($0 \leq x \leq 1$) alloys. The substitution of Pd atoms by isoelectronic Ni leads to a change in the crystallographic structure from…
The pressure dependence of the resistivity and structure of La0.60Y0.07Ca0.33MnO3 has been explored in the pressure range from 1 atm to ~7 GPa. The metal to insulator transition temperature (TMI) was found to reach a maximum and the…
Optical conductivity s(w) of PrRu4P12 has been studied under high pressure to 14 GPa, at low temperatures to 8 K, and at photon energies 12 meV-1.1 eV. The energy gap in s(w) at ambient pressure, caused by a metal-insulator transition due…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the rigid ions approximation using high-performance graphics processors (GPU). In this article we assess the 10 most…
We report the temperature dependent x-ray powder diffraction of the quaternary compound NdOFeAs (also called NdFeAsO) in the range between 300 K and 95 K. We have detected the structural phase transition from the tetragonal phase, with…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
Calculations employing the local density approximation combined with static and dynamical mean-field theories (LDA+U and LDA+DMFT) indicate that the metal-insulator transition observed at 32 GPa in paramagnetic LaMnO3 at room temperature is…
Orthorhombic (space group: Pnma) Nb2P5 is a high-pressure phase that is quenchable to ambient pressure, which could viewed as the zigzag infinite P chain-inserted NbP2. We report herein the high-pressure crystal growth of Nb2P5 and the…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
We have recently predicted and subsequently verified experimentally by specific heat measurements that EuTiO3 undergoes a structural phase transition at elevated temperature TS = 282 K. The origin of the phase transition has been attributed…