Related papers: Pressure-induced structural transitions in MgH${_2…
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter. 2012 Sep 12; 24(36): 362202.] and it was consequently…
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…
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
The newly discovered BiS$_2$-based LaO$_{1-x}$F$_{x}$BiS$_2$ ($x$=0.5) becomes superconductive at $T_c$=2.5 K. Electrical resistivity and magnetization measurements are performed under pressure to determine the pressure dependence of the…
Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH$_{12}$, LaYH$_{12}$, and ScYH$_{6}$), we have employed evolutionary algorithm and first-principles calculations to comprehensively…
Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
The effects of pressure up to $\sim 20$ kbar, on the structural phase transition of SrFe$_2$As$_2$ and lightly Sn-doped BaFe$_2$As$_2$, as well as on the superconducting transition temperature and upper critical field 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…
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…
The lighter group-V element phosphorus forms the As-type (hR2) structure under pressure, above 5 GPa, and at 10 GPa transforms to the simple cubic structure (cP1), similar to arsenic. Despite of its low packing density, the simple cubic…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
High pressure is a proven effective tool for modulating inter-layer interactions in semiconducting transition metal dichalcogenides, which leads to significant band structure changes. Here, we present an extended infrared study of the…
We investigate the structural and magnetic properties of Mn$_{2}$FeGa for different phases(cubic, hexagonal and tetragonal) reported experimentally using density functional theory. The relative structural stabilities, and the possible phase…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
Rattling-induced superconductivity in the {\beta}-pyrochlore oxide KOs2O6 is investigated under high pressure up to 5 GPa. Resistivity measurements in a high-quality single crystal reveal a gradual decrease in the superconducting transition…
Structures of calcium peroxide (CaO2) are investigated in the pressure range 0-200 GPa using the ab initio random structure searching (AIRSS) method and density functional theory (DFT) calculations. At 0 GPa, there are several CaO2…