Related papers: Abnormal behavior of Cs polyoxides under high pres…
EXAFS spectroscopy experiments have been carried out on quartz-like GaAsO4 and AlAsO4 at high pressure and room temperature. It has been shown that these materials exhibit two structural phase transitions; the first transition to a high…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
By means of synchrotron X-ray diffraction, we studied the effect of high pressure, P, up to 13 GPa on the room temperature crystal structure of superconducting CaC6. In this P range, no change of the pristine space group symmetry,…
Xenon, which is quite inert under ambient conditions, may become reactive under pressure. The possibility of formation of stable xenon oxides and silicates in the interior of the Earth could explain the atmospheric missing xenon paradox.…
Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the c/a ratio at extreme pressures. These are claimed to provide evidence for two unusual electronic behaviors: a crossing of the semicore 4f and…
We show that a system of particles interacting through the exp-6 pair potential, commonly used to describe effective interatomic forces under high compression, exhibits anomalous melting features such as reentrant melting and a rich solid…
In this work, we demonstrate a remarkable change of chemical trend of Iron under high pressure that is of great importance for understanding the distribution of elements in the Earth's mantle and core. Using first principles crystal…
Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become…
Investigation of isotope effects on superconducting transition temperature (Tc) is one of the useful methods to examine whether electron-phonon interaction is essential for pairing mechanisms. The layered BiCh2-based (Ch: S, Se)…
The effects of high pressure on the crystal structure of orthorhombic (Pnma) perovskite type cerium scandate have been studied in situ under high pressure by means of synchrotron x-ray powder diffraction, using a diamond anvil cell. We have…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Superconductivity in strongly correlated systems is a remarkable phenomenon that attracts a huge interest. The study of this problem is relevant for materials as the high $T_c$ oxides, pnictides and heavy fermions. These systems also have…
Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
It is widely perceived that the correlation effect may play an important role in several unconventional superconducting families, such as cuprate, iron-based and heavy-fermion superconductors. The application of high pressure can tune the…
Pressure-induced phase transitions in orthovanadates have led to interesting physical phenomena. The observed transitions usually involve large volume collapses and drastic changes in the electronic and vibrational properties of the…
The effect of pressure on the structural evolution, enhancement of photoluminescence intensity and optical band gap of a vacancy ordered double halide perovskite Cs$_2$TeCl$_6$ is investigated systematically. We use synchrotron x-ray…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
Given the consensus that pressure improves cation order in most of known materials, a discovery of pressure-induced disorder could require reconsideration of order-disorder transition in solid state physics/chemistry and geophysics. Double…