Search results for "Optical"
showing 10 items of 7671 documents
Crystal behavior of potassium bromate under compression.
2015
We report on high-pressure angle-dispersive X-ray diffraction data up to 15 GPa andab initiototal-energy calculations up to 242 GPa for KBrO3. No phase transition was found below 15 Pa in contrast to previously reported data. Its experimental bulk modulus in the quasi-hydrostatic regime isB0= 18.8 (9) GPa with a bulk modulus pressure derivativeB′0= 8.2 (4). However, according to ourab initiocalculations, KBrO3significantly reduces its rhombohedral distortionviasmall cooperative movements of the atoms and the structure progressively approaches the cubic symmetry, where the KBr subarray would adopt a topology similar to that of the corresponding B2-type bromide. This rearrangement of atoms is…
GaS and InSe equations of state from single crystal diffraction
2007
We have performed single crystal angle dispersive X-ray diffraction at high pressure in order to investigate the GaS and InSe equations of state. We situate the transition from β-GaS to GaS-II at 2 7 0 3. ± . GPa. In the InSe experiment we locate the beginning of the phase transition at 7.6 ± 0.6 GPa. The equations of state of β-GaS ( 0 43 27 0 06V = . ± . Å 3 , 37 2 GPaB = ± , 5 2B = .¢ ), GaS-II ( 0 42 4 0 2V = . ± . Å 3 , 50 3 GPaB = ± and 4 3 0 3B = . ± .¢ ) and γ-InSe ( 0 58 4 0 2V = . ± . Å 3 , 24 3 GPaB = ± and 8 6 0 8B = . ± .¢ ) are discussed and compared with the results of an ab-initio calculation.
Chirality effects on 2D phase transitions
1996
Monolayers of the racemate and pure enantiomers of 1-hexadecyl-glycerol were investigated by grazing incidence X-ray diffraction (GID) at 5 and 20 °C on compression from 0 mN m−1 to pressures greater than 30 mN m−1. The racemate lattice is centred-rectangular for both temperatures at all investigated pressures. However, at both temperatures, there is a sharp phase transition from a low-pressure phase, in which the molecules are tilted towards nearest neighbours (NN) and the distortion azimuth also points towards NN, to a high-pressure phase, in which the molecules are tilted towards next-nearest neighbours (NNN) and an NNN-distorted lattice is observed. At 5 °C, the transition pressure is 1…
Pressure-Driven Symmetry-Preserving Phase Transitions in Co(IO3)2
2021
[EN] High-pressure synchrotron X-ray diffraction studies of cobalt iodate, Co(IO3)(2), reveal a counterintuitive pressure-induced expansion along certain crystallographic directions. High-pressure Raman and infrared spectroscopy, combined with density-functional theory calculations, reveal that with increasing pressure, it becomes energetically favorable for certain I-O bonds to increase in length over the full range of pressure studied up to 28 GPa. This phenomenon is driven by the high-pressure behavior of iodate ion lone electron pairs. Two pressure-induced isosymmetric monoclinic-monoclinic phase transitions are observed at around 3.0 and 9.0 GPa, which are characterized by increasing o…
Structural and vibrational properties of CdAl2S4 under high pressure: Experimental and theoretical approach
2014
The behavior of defect chalcopyrite CdAl2S4 at high pressures and ambient temperature has been investigated in a joint experimental and theoretical study. High-pressure X-ray diffraction and Raman scattering measurements were complemented with theoretical ab initio calculations. The equation of state and pressure dependences of the structural parameters of CdAl2S4 were determined and compared to those of other AB(2)X(4) ordered-vacancy compounds. The pressure dependence of the Raman-active mode frequencies is reported, as well as the theoretical phonon dispersion curves and phonon density of states at 1 atm. Our measurements suggest that defect chalcopyrite CdAl2S4 undergoes a phase transit…
Thickness and temperature dependent structure of Cd arachidate Langmuir-Blodgett films
1992
Abstract The structure of monolayers of Cd arachidate on water and on solid support, and the thickness dependent changes when building up a multilayer via the LB technique are studied by means of grazing incidence diffraction of X-ray. In monolayers the perpendicularly oriented amphiphilic molecules are arranged in a hexagonal lattice, whereas for thicker layers (even for three layers) they crystallize in an orthorhombic unit cell with a reduced molecular are ( A = 18.2 A 2 ) compared to that of the monolayer ( A = 19.7 A 2 ). In-plane diffraction measurements with wave vector transfer perpendicular to the surface (rod scans) could prove for multilayers a maximum tilt angle of 2°. The data …
Theoretical and experimental study of the structural stability ofTbPO4at high pressures
2010
We have performed a theoretical and experimental study of the structural stability of terbium phosphate at high pressures. Theoretical ab initio total-energy and lattice-dynamics calculations together with x-ray diffraction experiments have allowed us to completely characterize a phase transition at {approx}9.8 GPa from the zircon to the monazite structure. Furthermore, total-energy calculations have been performed to check the relative stability of 17 candidate structures at different pressures and allow us to propose the zircon {yields} monazite {yields} scheelite {yields} SrUO{sub 4}-type sequence of stable structures with increasing pressure. In this sequence, sixfold P coordination is …
Zircon to monazite phase transition in CeVO4: X-ray diffraction and Raman-scattering measurements
2011
X-ray diffraction and Raman-scattering measurements on cerium vanadate have been performed up to 12 and 16 GPa, respectively. Experiments reveal at 5.3 GPa the onset of a pressure-induced irreversible phase transition from the zircon to the monazite structure. Beyond this pressure, diffraction peaks and Raman-active modes of the monazite phase are measured. The zircon-to-monazite transition in CeVO4 is distinctive among the other rare-earth orthovanadates. We also observed softening of external translational T(Eg )a nd internalν2(B2g) bending modes. We attribute it to mechanical instabilities of zircon phase against the pressure-induced distortion. We additionally report lattice-dynamical a…
High-pressure vibrational and optical study of Bi2Te3
2011
We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi2Te 3 )u p to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The indirect bandgap of the low-pressure rhombohedral (R-3m) phase (α-Bi2Te 3) was observed to decrease with pressure at a rate of − 6m eV/GPa. In regard to lattice dynamics, Raman-active modes of α-Bi2Te 3 were observed up to 7.4 GPa. The pressure dependence of their frequency and width provides evidence of the presence of an electronic-topological transition around 4.0 GPa. Above 7.4 GPa a phase transition is detected to the C2/m structure. On further increasing pressure two …
High-pressure study of the behavior of mineral barite by x-ray diffraction
2011
In this paper, we report the angle-dispersive x-ray diffraction data of barite, BaSO 4, measured in a diamond-anvil cell up to a pressure of 48 GPa, using three different fluid pressure-transmitting media (methanol-ethanol mixture, silicone oil, and He). Our results show that BaSO 4 exhibits a phase transition at pressures that range from 15 to 27 GPa, depending on the pressure media used. This indicates that nonhydrostatic stresses have a crucial role in the high-pressure behavior of this compound. The new high-pressure (HP) phase has been solved and refined from powder data, having an orthorhombic P2 12 12 1 structure. The pressure dependence of the structural parameters of both room- and…