Related papers: Structural evolution of iodine on approach to the …
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Temperature-dependent synchrotron powder diffraction on Cs0.83(Fe0.86Se)2 revealed first order I4/m to I4/mmm structural transformation around 216{\deg}C associated with the disorder of the Fe vacancies. Irreversibility observed during the…
Few-layer $\alpha$-In$_2$Se$_3$ has been studied under pressure using Raman spectroscopy in a diamond anvil cell up to 60 GPa (at room temperature). A combination of AFM and Raman was used to estimate the thickness of the specimens. While…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
The high-pressure behavior of the lattice elasticity of spodumene, LiAlSi2O6, was studied by static compression in a diamond-anvil cell up to 9.3 GPa. Investigations by means of single-crystal XRD and Raman spectroscopy within the…
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…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
X-ray diffraction and Raman scattering studies on scheelite structured barium molybdate show that, at 5.8 GPa, it undergoes a first order phase transition to fergusonite structure (I2/a, Z=4), asobserved in iso-structural barium…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at…
X-ray diffraction and Raman-scattering measurements on cerium vanadate have been performed up to 12 and 16 GPa, respectively. Experiments reveal that at 5.3 GPa the onset of a pressure-induced irreversible phase transition from the zircon…
By means of in situ synchrotron X-ray diffraction and Raman spectroscopy under hydrostatic pressure, we investigate the structural stability of the quadruple perovskite LaMn7O12. At 34 GPa, the data unveil a first-order structural phase…
We report first-principles calculations of the frequency dependent linear and second-order optical properties of the two probable extended-solid phases of CO$_2$--V, i.e. $I\bar42d$ and $P2_12_12_1$. Compared to the parent $Cmca$ phase the…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
The complexity of strongly correlated electron physics in vanadium dioxide is exemplified as its rich phase diagrams of all kinds, which in turn shed light on the mechanisms behind its various phase transitions. In this work, we map out the…