Search results for "RAMAN"

Room-temperature vibrational properties of potassium gadolinium double tungstate under compression up to 32GPa

2015

Abstract KGd(WO 4 ) 2 has been studied by high-pressure Raman spectroscopy at room temperature up to 32.2 GPa. Evidences of two pressure-driven phase transitions have been detected. The low-pressure monoclinic phase undergoes a phase transition at 7.2(±0.9) GPa. The second transition is found at 14.2(±1.6) GPa. Both transitions are reversible. No evidence of pressure-induced amorphization is found up to 32 GPa. The pressure dependence of the Raman active modes of the low- and high-pressure phases is reported. A Raman mode is detected to exhibit a weak softening in the low-pressure phase. Three Raman modes are also observed to have a similar behavior in the second high-pressure phase. The re…

Cover Picture: One Shot Laser Pulse Induced Reversible Spin Transition in the Spin-Crossover Complex [Fe(C4H4N2){Pt(CN)4}] at Room Temperature (Angew…

2005

High Pressure Raman, Optical Absorption, and Resistivity Study of SrCrO4

2018

We studied the electronic and vibrational properties of monazite-type SrCrO4 under compression. The study extended the pressure range of previous studies from 26 to 58 GPa. The existence of two previously reported phase transitions was confirmed at 9 and 14 GPa, and two new phase transitions were found at 35 and 48 GPa. These transitions involve several changes in the vibrational and transport properties with the new high-pressure phases having a conductivity lower than that of the previously known phases. No evidence of chemical decomposition or metallization of SrCrO4 was detected. A tentative explanation for the reported observations is discussed.

Spin- and phase transition in the spin crossover complex [Fe(ptz)6](BF4)2 studied by nuclear inelastic scattering of synchrotron radiation and by DFT…

2006

Abstract Nuclear inelastic scattering (NIS) spectra of [Fe(ptz) 6 ](BF 4 ) 2 (ptz = 1- n -propyl-tetrazole) have been measured for five phases differing in spin state and crystallographic structure. Different spectral patterns have been found for the low-spin and high-spin phases and are described in terms of normal coordinate analysis of the complex molecule. For both low-spin and high-spin phases the conversion from ordered to disordered phase results in splitting of the observed NIS bands. Packing becomes visible in the NIS spectra via coupling of the Fe–N stretching vibrations with those of the terminal n -propyl groups. The DFT-based normal coordinate analysis also reveals the characte…

Raman Studies of Structural Phase Transitions in Perovskite Ferroelectric Sodium Niobate Solid Solutions

2008

Raman spectra are sensitive to interactions between structural units and, consequently, may reflect fine rearrangements of the units of cation sublattice occuring at compositional changes affecting the phase equlibrium and ferroelectric properties of the crystal. Obtaining Raman spectra show the information on disordering of structural units depending on composition of the cation sublattice in real Li x Na 1 − x Ta y Nb 1 − y O 3 ferroelectrics. On the basis of experimental studies shown, that not only the frequency but also intensity of some “rigid” bands may serve as the function of order parameter of phase transition in Landau's theory of the second order phase transition.

High-pressure lattice-dynamics of NdVO4

2017

High-pressure Raman-scattering measurements and ab initio calculations on NdVO4 have been carried out up to 30 GPa. Our combined experimental and theoretical study confirms that beyond 5.9 GPa NdVO4 undergoes an irreversible zircon to monazite transition. The coexistence of zircon and monazite phases is experimentally observed up to ~8 GPa (which agrees with the theoretical transition pressure), stabilizing the monazite phase as a single phase around 10 GPa. Calculations additionally predict the existence of a second high-pressure phase transition at 12.4 GPa. This reversible phase transition has been experimentally observed beyond 18.1 GPa and remains stable up to 30 GPa. The post-monazite…

Experimental and Theoretical Investigations on Structural and Vibrational Properties of Melilite-Type Sr2ZnGe2O7 at High Pressure and Delineation of …

2015

We report a combined experimental and theoretical study of melilite-type germanate, Sr2ZnGe2O7, under compression. In situ high-pressure X-ray diffraction and Raman scattering measurements up to 22 GPa were complemented with first-principles theoretical calculations of structural and lattice dynamics properties. Our experiments show that the tetragonal structure of Sr2ZnGe2O7 at ambient conditions transforms reversibly to a monoclinic phase above 12.2 Gpa with similar to 1% volume drop at the phase transition pressure. Density functional calculations indicate the transition pressure at, similar to 13 GPa, which agrees well with the experimental value. The structure of the high-pressure mono…

Lattice dynamics of CuAlO2 under high pressure fromab initio calculations

2007

The density functional perturbation theory is employed to study the vibrational properties of CuAlO 2 under pressure. The calculations are preformed using the pseudopotential wave method and the local density approximation for the exchange-correlation (XC) potential. The d electrons of Cu are treated as valence states. We present the phonon dispersion curves. Our results are in good agreement with the available experimental Raman scattering experiments. Ab initio calculations show the presence of a dynamical instability, possibly related with the experimentally observed phase transition.

2020

Abstract The structural stability and physical properties of CrVO4 under compression were studied by x-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure x-ray diffraction and Raman measurements show that CrVO4 undergoes a phase transition from the ambient pressure orthorhombic CrVO4-type structure (Cmcm space group, phase III) to the high-pressure monoclinic CrVO4-V phase, which is proposed to be isomorphic to the wolframite structure. Such a phase transition (CrVO4-type → wolframite), driven by pressure, also was previously observed in indium vanadate. The crystal structure of both phases and the pressu…

Lattice dynamics of ZnAl2O4 and ZnGa2O4 under high pressure

2010

In this work we present a ¿rst-principles density functional study of the vibrational properties of ZnAl2 O4 and ZnGa2 O4 as function of hydrostatic pressure. Based on our previous structural characterization of these two compounds under pressure, herewith, we report the pressure dependence on both systems of the vibrational modes for the cubic spinel structure, for the CaFe2 O4-type structure (Pnma) in ZnAl2 O4 and for marokite (Pbcm) ZnGa2 O4. Additionally we report a second order phase transition in ZnGa2 O4 from the marokite towards the CaTi2 O4-type structure (Cmcm), for which we also calculate the pressure dependence of the vibrational modes at the ¿ point. Our calculations are comple…