Related papers: The $\epsilon$-$\zeta$ Transition in Solid Oxygen

We report on the crystal structure and electronic properties of the heavy fermion superconductor UTe2 at high pressure up to 11 GPa, as investigated by X-ray diffraction and electrical resistivity experiments. The X-ray diffraction…

We calculate local potential energy minima (inherent structures) for a simple model of orthoterphenyl (OTP), from computer simulations over a wide temperature range. We show that the results are very sensitive to the system size. We locate,…

We report Raman scattering and visible to near-infrared absorption spectra of solid hydrogen under static pressure up to 285 GPa at 85-140 K. We obtain pressure dependences of vibron and phonon modes in agreement with previously determined…

A torsional oscillator study of solid para-hydrogen has been carried out down to 20 mK in search for evidence of superfluidity. This work was inspired by the observation of the supersolid phase in solid He-4. We found evidence of a possible…

Rietveld profiles, Moessbauer spectra and x-ray absorption fine structure (XAFS) were analyzed through the structural phase transition at Ts = 355 K in HoBaCo4O7. Excess of the oxygen content over O7 was avoided via annealing the samples in…

First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…

Experiments and numerical simulations were carried out in order to contribute to a better understanding and prediction of high-pressure injection into a gaseous environment. Specifically, the focus was put on the phase separation processes…

Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…

The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…

Using density functional theory the atomic and electronic structure of sodium are predicted to depart substantially from those expected of simple metals for $r_s <$ 2.48 ($p > 130$ GPa). Newly-predicted phases include those with low…

In molecular dynamics simulations of soft glass-formers interacting via repulsions, we find that the glass transition temperature, dynamical heterogeneity, and glass fragility reach their maxima at the same crossover pressure $P_d$. Our…

As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…

A number of degradation mechanisms have been observed during the long-term operation of solid oxide electrolysis cells (SOEC). Using an electrolyte charge carrier transport model, we quantify the oxygen potentials across the electrolyte and…

The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…

Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…

We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…

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…

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…

The electronic and lattice dynamical properties of compressed solid SiH$_{4}$ have been calculated in the pressure range up to 300 GPa with density functional theory. We find that structures having a layered network with eight-fold…