Related papers: Ab initio study of compressed Ar(H2)2: structural …

Hydrogen-sulfide (H2S) was studied by x-ray synchrotron diffraction (XRD) and Raman spectroscopy up to 150 GPa at 180-295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes…

The bending relaxation of H2O and D2O by collisions with Ar is studied at the Close Coupling level. Two new 4D PES are developed for these two systems. They are tested by performing rigid rotor calculations as well as computing the bound…

Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal atom caused by the hydrogen-ammonia partial pressure…

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…

The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…

We have synthesized two iron-pnictide/chalcogenide materials, CuFeTe2 and Fe2As, which share crystallographic features with known iron-based superconductors, and carried out high-pressure electrical resistivity measurements on these…

We report a novel experimental methodology for in situ measurement of electrical resistivity changes in T2 copper during dynamic compression utilizing a split Hopkinson pressure bar. The effects of adiabatic temperature rise and specimen…

We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…

Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…

We report anomalous features in the normal-state resistivity of single crystalline Bi_2Sr_2CaCu_2O_8 whiskers near some characteristic temperature T* \~ 250 K. From these varied oxygen-doping samples, the resistance (R) was found to deviate…

CaFe2As2 single crystals under uniaxial pressure applied along the c axis exhibit the coexistence of several structural phases at low temperatures. We show that the room-temperature tetragonal phase is stabilized at low temperatures for…

Using ab initio thermodynamics, the stability of a wide range of hydrocarbon adsorbates under various chemical vapor deposition (CVD) conditions (temperature, methane and hydrogen pressures) used in experimental graphene growth protocols at…

Field-induced variations of the microwave surface resistance, Rs(H), have been investigated in high-density ceramic MgB2. At low temperatures, several peculiarities of the Rs(H) curves cannot be justified in the framework of models reported…

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 the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon…

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…

Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide (H2S). A joint theoretical and experimental study is…

We report measurements on MgB2 up to ~40GPa. Increasing pressure yields a monotonous decrease of the lattice parameters and of the c/a ratio, but no structural transition down to parameters smaller than those of AlB2. The transition…

Achieving superconductivity at room temperature (RT) is a holy grail in physics. Recent discoveries on high-Tc superconductivity in binary hydrides H3S and LaH10 at high pressure have directed the search for RT superconductors to compress…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…