Related papers: High pressure Ca-VI phase between 158-180 GPa: Sta…
This work reports superconductivity studies in the intermetallic Ti$_{0.85}$Pd$_{0.15}$ performed in normal conditions and under hydrostatic pressure. The crystal structure of the compound has a body centered cubic at room temperature and…
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…
In this paper we provide an accurate high-pressure structural and optical study of MAPbI3 hybrid perovskite. Structural data show the presence of a phase transition towards an orthorhombic structure around 0.3 GPa followed by full…
We have studied the structural and superconducting properties of tetragonal FeSe under pressures up to 26GPa using synchrotron radiation and diamond anvil cells. The bulk modulus of the tetragonal phase is 28.5(3)GPa, much smaller than the…
As an A-site-vacant perovskite-type oxide, ReO3 undergoes sequential pressure-driven structural transitions associated with the rotation of ReO6 octahedra. The rhombohedral-I phase in the pressure range of 12-39 GPa is featured by a lattice…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Superconductivity under pressure in FeSe ($T_{\rm c}$$\sim$7.5 K) has been investigated using single-crystal specimens through the measurements of DC magnetization and electrical resistivity. A characteristic three-step increase in $T_{\rm…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
A potential orthorhombic phase of Ta$_2$O$_5$, designated as Y-Ta$_2$O$_5$, is predicted under high-pressure conditions through density functional theory (DFT) calculations combined with structural search algorithms. This phase, consisting…
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
We report the effect of high pressure on the superconducting, vortex pinning, and structural properties of a polycrystalline non-centrosymmetric superconductor Re6Hf. The superconducting transition temperature, Tc, reveals a modest decrease…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Using first principles calculation, the structural and mechanical properties of BP$_3$N$_6$ which adopts an orthorhombic structure with space group Pna2$_1$ (no. 33), were determined at three different pressure values (0, 20 and 42.4~GPa).…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
High-temperature and high-pressure experiments were conducted on columbite-type ZnNb2O6, reaching temperatures up to 873 K at ambient pressure and pressures up to 30 GPa at ambient temperature, respectively. Through systematic analysis…
The dependence of the superconducting transition temperature T_{c} on nearly hydrostatic pressure has been determined to 67 GPa in an ac susceptibility measurement for a Li sample embedded in helium pressure medium. With increasing…
The structural evolution and superconductivity of a 122-type solid solution Sr1-xBaxNi2P2 were studied. We found that an orthorhombic-tetragonal structural phase transition takes place at x = 0.5, and is characterized by the P-P dimers…
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…
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…