Search results for "Pseudocubic"

showing 2 items of 2 documents

High-pressure Raman investigation of high index facets bounded alpha-Fe2O3 pseudocubic crystals

2021

[EN] High index facet bounded alpha-Fe2O3 pseudocubic crystals has gained the attention of the scientific community due to its promising electrochemical sensing response towards aqueous ammonia. The structural stability of alpha-Fe2O3 pseudocubic crystals is investigated through high-pressure Raman spectroscopy up to 22.2 GPa, and those results are compared with our ab initio theoretical calculations. The symmetry of the experimental Raman-active modes has been assigned by comparison with theoretical data. In addition to the Raman-active modes, two additional Raman features are also detected, whose intensity increases with compression. The origin of these two additional peaks addressed in t…

Materials scienceBeta-Fe2O3 pseudocubic crystals02 engineering and technology01 natural sciencesMolecular physicssymbols.namesake0103 physical sciencesIron oxideGeneral Materials ScienceFacet010306 general physicsAqueous solution021001 nanoscience & nanotechnologyCondensed Matter PhysicsSymmetry (physics)High pressureStructural stabilityBounded functionFISICA APLICADARaman spectroscopysymbols0210 nano-technologyRaman spectroscopyIntensity (heat transfer)Alfa-Fe2O3Curse of dimensionality
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Structural and vibrational study of pseudocubic CdIn2Se4 under compression

2014

We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction and Raman spectroscopy evidence that this ordered-vacancy compound with pseudocubic structure undergoes a phase transition (7 GPa) toward a disordered rocksalt structure as observed in many other ordered-vacancy compounds. The equation of state and the pressure dependence of the Raman-active modes of this semiconductor have been determined and compared both to ab initio total energy and lattice dynamics calculations and to related compounds. Interestingly, on decreasing pressure, at similar to 2 GPa, CdIn2Se…

Phase transitionEquation of stateHigh-pressureHydrostatic pressureAb initioThermodynamicsInitio molecular-dynamicsCondensed Matter::Materials Sciencesymbols.namesakePhase (matter)Physical and Theoretical ChemistryTotal-Energy calculationsPseudocubicHydrostatic pressureRaman-ScatteringChemistrySurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsOrdered-vacancy compoundsX-ray diffractionCrystallographyGeneral EnergyCompound semiconductorsAugmented-wave methodFISICA APLICADAX-ray crystallographyAb initiosymbolsCondensed Matter::Strongly Correlated ElectronsRaman spectroscopyInduced phase-transitionsRaman scattering
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