Related papers: Potassium carbonate under pressure: common structu…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrotron X-ray diffraction study of Na2ZrSi2O7 and its hydrated…
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Elemental calcium (Ca), a simple metal at ambient conditions, has attracted huge interest because of its unusual high-pressure behavior in structural, electrical, and melting properties whose origin remain unsolved. Here, using a…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has…
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…
In this supplemental document we explain the details of our ab initio density functional theory calculations and crystal structure searches performed in CaF2 under pressure. Also we report the computed P-dependence of the formation energy…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Potassium is introduced into the crystalline herringbone structure of pentacene searching for a compound showing metallic electronic transport properties and, hopefully, superconductivity at small enough temperatures. Several possible…
Sodium chloride (NaCl), or rocksalt, is well characterized at ambient pressure. Due to the large electronegativity difference between Na and Cl atoms, it has highly ionic chemical bonding, with stoichiometry 1:1 dictated by charge balance,…
We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
We applied synchrotron single-crystal X-ray diffraction in a diamond anvil cell at 48-51 GPa and first-principles theoretical calculations to study the crystal structure of solid atomic iodine at high pressure. We report the synthesis of…
Alkali doped aromatic compounds have shown evidence of metallic and superconducting phases whose precise nature is still mysterious. In potassium and rubidium doped phenanthrene, superconducting temperatures around 5 K have been detected,…