Related papers: High-Pressure Structural Evolution of Disordered P…
EXAFS spectroscopy experiments have been carried out on quartz-like GaAsO4 and AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high…
The spontaneous genesis of hydrocarbons which comprise natural petroleum have been analyzed by chemical thermodynamic stability theory. The constraints imposed upon chemical evolution by the second law of thermodynamics are briefly…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
Transition metal dichalcogenides host a wide variety of lattice and electronic structures, as well as corresponding exotic physical properties, especially under certain tuning conditions. Here, we are the first to report the observation of…
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…
The quasistatic behavior of a simple 2D model of a cohesive powder under isotropic loads is investigated by Discrete Element simulations. The loose packing states, as studied in a previous paper, undergo important structural changes under…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a…
Transition metal dichalcogenides (TMDs) are quasi-two-dimensional layered compounds exhibiting strongly competing charge-density wave (CDW) and superconducting (SC) order parameters (OPs). The weak van der Waals interlayer bonding between…
CsV3Sb5 is a newly discovered Z2 topological kagome metal showing the coexistence of a charge density wave (CDW)-like order at T* = 94 K and superconductivity (SC) at Tc = 2.5 K at ambient pressure. Here we study the interplay between CDW…
We investigate the behavior of amorphous silicon under hydrostatic compression using molecular simulations. During compression, amorphous silicon undergoes a discontinuous nonequilibrium transition from a low-density to a high-density…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal…
The quasi-2D Pt-based rare earth intermetallic material LaPt$_2$Si$_2$ has attracted attention as it exhibits strong interplay between charge density wave (CDW) and and superconductivity (SC). However, the most of the results reported on…
Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…
The discovery of a new family of high Tc materials, the iron arsenides (FeAs), has led to a resurgence of interest in superconductivity. Several important traits of these materials are now apparent, for example, layers of iron tetrahedrally…
We investigate chemistry in the compression layer behind the interstellar shock waves, where molecular cloud formation starts. We perform three-dimensional magnetohydrodynamics simulations of converging flows of atomic gas with shock…
Through either elements intercalation or application of pressure, transition metal dichalcogenide 1T-TiSe2 exhibits superconductivity in proximity to a charge density wave (CDW) quantum critical point (QCP), thus providing an ideal avenue…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
We synthesized two C-S-H compounds from a mixture of carbon and sulfur in hydrogen and from sulfur in mixed methane-hydrogen fluids at 4 GPa. X-ray synchrotron single-crystal diffraction and Raman spectroscopy have been applied to these…