Related papers: Pressure induced structural phase transition in so…

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…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

We study pressure-induced structural evolution of vanadium diselenide (VSe2), a 1T polymorphic member of the transition metal di-chalcogenide (TMD) family using synchrotron-based powder X-ray diffraction (PXRD) and first-principles density…

Halide perovskite has attracted intense research interest owing to its multifaceted and versatile applications in optoelectronics. This intrigue is further fueled by their propensity to undergo intricate structural modifications under…

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…

This paper investigates some of the successes and failures of density functional theory in the study of high-pressure solid hydrogen at low temperature. We calculate the phase diagram, metallization pressure, phonon spectrum, and proton…

We have performed an experimental study of the crystal structure, lattice-dynamics, and optical properties of PbCrO4 (the mineral crocoite) at ambient and high pressures. In particular, the crystal structure, Raman-active phonons, and…

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…

The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…

Pressure induced interaction between core electrons, the core level crossing (CLC) transition has been observed in hcp Os at P~400 GPa [L. Dubrovinksy, et al., Nature 525, 226-229 (2015)]. In this work, we carry out a systematic study of…

Solid-state systems whose properties at high pressure (exceeding 1 GPa) mimic those of MgSiO3 are of large importance in the study of the interior of planets. By means of Density Functional Theory (DFT) calculations we studied the high…

We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure $Im\bar{3}m$ and $R3m$ phases by first-principles density-functional-theory calculations. On…

We present in-situ x-ray diffraction and velocity measurements of Fe$_2$O$_3$ under laser shock compression at pressures between 38-116 GPa. None of the phases reported by static compression studies were observed. Instead, we observed an…

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 moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of…

Hydrostatic pressure and oxygen vacancies usually have deleterious effects on ferroelectric materials because both tend to reduce their polarization. In this work we use first-principles calculations to study an important class of…

Superconducting and structural phase transitions in a pyrochlore oxide Cd2Re2O7 are studied under high pressure by x-ray diffraction and electrical resistivity measurements. A rich P-T phase diagram is obtained, which contains at least two…

Tellurium trioxide, TeO3, is the only example of a trioxide adopting at ambient conditions the VF3-type structure (a distorted variant of the cubic ReO3 structure). Here we present a combined experimental (Raman scattering) and theoretical…

X-ray diffraction (XRD) experiments have been carried out on quartz-like GaPO4 at high pressure and room temperature. A transition to a high pressure disordered crystalline form occurs at 13.5 GPa. Slight heating using a YAG infrared laser…

High-pressure synchrotron based angle dispersive x-ray diffraction (ADXRD) studies were carried out on SmGdO3 (SGO) up to 25.7GPa at room temperature. ADXRD results indicated a reversible pressure-induced phase transition from ambient…