Related papers: High pressure Ca-VI phase between 158-180 GPa: Sta…
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
Superconductivity in the recently proposed ground-state structures of atomic metallic hydrogen is investigated over the pressure range 500 GPa to 3.5 TPa. Near molecular dissociation, the electron--phonon coupling $\lambda$ and renormalized…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
The dependence of the superconducting transition temperature Tc of CaC6 has been determined as a function of hydrostatic pressure in both helium-loaded gas and diamond-anvil cells to 0.6 and 32 GPa, respectively. Following an initial…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
Simultaneous high pressure x-ray diffraction and electrical resistance measurements have been carried out on a PbO type {\alpha}-FeSe0.92 compound to a pressure of 44 GPa and temperatures down to 4 K using designer diamond anvils at…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
We measured the electrical resistivity, $\varrho(T)$, of superconducting CaC$\_6$ at ambient and high pressure up to 16 GPa. For $P \leq$8 GPa, we found a large increase of $T\_c$ with pressure from 11.5 up to 15.1 K. At 8 GPa, $T\_c$ drops…
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
The prediction of superconductivity above 200 K in CaH$_6$ revolutionized research on hydrogen-rich superconductors, and subsequent experiments have verified this prediction, while unidentified peaks in XRD and the decrease in…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
Synchrotron x-ray diffraction experiments have been carried out on Eu metal at ambient temperature to pressures as high as 92 GPa (0.92 Mbar). Following the well-known bcc-to-hcp transition at 12 GPa, a mixed phase region is observed from…