Search results for "Induced phase-transitions"

showing 3 items of 3 documents

Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 Thiospinels under High Pressure

2012

We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B-0) between 75 and 80 GPa (B-0' similar to 3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn2S4, MgIn2S4, and MnIn2S4, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the tr…

Phase transitionCrystal chemistryInitio molecular-dynamicsCation distributionengineering.materialTotal-Energy calculationsPhysical and Theoretical ChemistryMultiplicity (chemistry)Raman-ScatteringBasis setBasis-setChemistrySpinelX-ray diffractionSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyGeneral EnergySemiconductorsOctahedronAugmented-wave methodFISICA APLICADAX-ray crystallographyengineeringWyckoff positionsInduced phase-transitionsThe Journal of Physical Chemistry C
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Lattice Dynamics Study of HgGa2Se4 at High Pressures

2013

We report on Raman scattering measurements in mercury digallium selenide (HgGa2Se4) up to 25 GPa. We also performed, for the low-pressure defect-chalcopyrite structure, lattice-dynamics ab initio calculations at high pressures which agree with experiments. Measurements evidence that the semiconductor HgGa2Se4 exhibits a pressure-induced phase transition above 19 GPa to a previously undetected structure. This transition is followed by a transformation to a Raman-inactive phase above 23.4 GPa. On downstroke from 25 GPa until 2.5 GPa, a broad Raman spectrum was observed, which has been attributed to a fourth phase, and whose pressure dependence was followed during a second upstroke. Candidate …

Raman scatteringLattice dynamicsHydrostatic pressureAb initioInitio molecular-dynamicssingle crystalsMolecular physicssymbols.namesakeX-Ray DiffractionPhysical and Theoretical ChemistryHydrostatic pressureValenciaOptical propertiesCondensed matter physicsbiologyChemistrybiology.organism_classificationSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsPhonon modesGeneral EnergySemiconductorsFISICA APLICADAAb initioX-ray crystallographysymbolsInduced phase-transitionsRaman scatteringThe Journal of Physical Chemistry C
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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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