Related papers: Theoretical calculations for solid oxygen under hi…
The cubic-to-orthorhombic structural transition occurring in CsH at a pressure of about 17 GPa is studied by ab initio calculations. The relative stability of the competing structures and the transition pressure are correctly predicted. We…
Single crystals of XPt$_{5}$P (X = Al, Ga, and In) were grown from a Pt-P solution at high temperatures, and ambient-pressure measurements of temperature-dependent magnetization, resistivity, and X-ray diffraction were made. Also, the…
Results of in situ high pressure x-ray powder diffraction on the mixed valence compound Cs2Au(I)Au(III)I6 (CsAuI3) are reported, for pressures up to 21 GPa in a diamond anvil cell under hydrostatic conditions. We find a reversible…
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular…
We have prepared a series of polycrystalline samples La$_{0.5}$Sr$_{0.5}$CoO$_{3-\delta}$} with $0 < \delta \le 0.21$ and characterized their oxygen content, crystal structure, and magnetic properties. While the fully oxygenated samples are…
The oxygenation process at constant temperature of YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) was systematically investigated in the temperature range from 300 $^o$C to 800 $^o$C. With this purpose, fully deoxygenated powder samples was exposed to…
We comment on the stability analysis of alpha-quartz under pressure by Gregoryanz et al., Phys. Rev. Lett. 84, 3117 (2000). The proper stability criterion for solids under pressure has to be formulated in terms of Birch coefficients rather…
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…
Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
We present a systematic pressure study of poly- and single crystalline SrFe2As2 by electrical resistivity and X-ray diffraction measurements. SrFe2As2 exhibits a structural phase transition from a tetragonal to an orthorhombic phase at…
Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…
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…
A light-weight "inflatable" tensioned-membrane-structure vacuum container is proposed and its stability is analyzed. The proposed structure consists of a pressurized lobed cylindrical "wall" surrounding a central evacuated space. Stability…
In the present paper we generalised a phenomenological model developed in \cite{gomo:2005} for the description of magnetostructural phase transitions and related peculiarities of elastic properties in solid oxygen under high pressure and/or…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophysical research interest. Among all these compounds, BaO…