Search results for " Transition"
showing 10 items of 2751 documents
Domain-Enhanced Interlayer Coupling in Ferroelectric/Paraelectric Superlattices
2004
We investigate the ferroelectric phase transition and domain formation in a periodic superlattice consisting of alternate ferroelectric (FE) and paraelectric (PE) layers of nanometric thickness. We find that the polarization domains formed in the different FE layers can interact with each other via the PE layers. By coupling the electrostatic equations with those obtained by minimizing the Ginzburg-Landau functional we calculate the critical temperature of transition Tc as a function of the FE/PE superlattice wavelength and quantitatively explain the recent experimental observation of a thickness dependence of the ferroelectric transition temperature in KTaO3/KNbO3 strained-layer superlatti…
Effects of pressure on the local atomic structure of CaWO4 and YLiF4: mechanism of the scheelite-to-wolframite and scheelite-to-fergusonite transitio…
2003
The pressure response of the scheelite phase of CaWO4 (YLiF4) and the occurrence of the pressure induced scheelite-to-wolframite (M-fergusonite) transition are reviewed and discussed. It is shown that the change of the axial parameters under compression is related with the different pressure dependence of the W-O (Li-F) and Ca-O (Y-F) interatomic bonds. Phase transition mechanisms for both compounds are proposed. Furthermore, a systematic study of the phase transition in 16 different scheelite ABX4 compounds indicates that the transition pressure increases as the packing ratio of the anionic BX4 units around the A cations increases.
Simulating Terahertz Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO3
2021
Recent experiments have demonstrated that light can induce a transition from the quantum paraelectric to the ferroelectric phase of SrTiO3. Here, we investigate this terahertz field-induced ferroelectric phase transition by solving the time-dependent lattice Schrödinger equation based on first-principles calculations. We find that ferroelectricity originates from a light-induced mixing between ground and first excited lattice states in the quantum paraelectric phase. In agreement with the experimental findings, our study shows that the nonoscillatory second harmonic generation signal can be evidence of ferroelectricity in SrTiO3. We reveal the microscopic details of this exotic phase transi…
In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X‐Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations
2022
The authors wish to thank Dr. R. Kalendarev for the synthesis of ZnO2 sample. A.K. would like to thank the financial support of the ERDF Project No. 1.1.1.1/20/A/060. The experiment at the MAX IV synchrotron was performed within the project 20190823. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Ab initio phase diagram of silver
2021
Silver has been considered as one of the simple one-phase materials that do not exhibit high pressure or high temperature polymorphism. The solid phase of Ag at ambient conditions is face-centered cubic (fcc) one. However, very recently another solid phase of silver, body-centered cubic (bcc) one, was detected in shock-wave (SW) experiments, and a more sophisticated phase diagram of Ag with the two solid phases was published by Smirnov. In this work, using a suite ofab initioquantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid-solid phase boundaries, …
Large scale computer modelling of point defects in ABO 3 perovskites
2005
We present results for basic intrinsic defects: F-type electron centers, free and bound electron and hole polarons in ABO3 perovskites. Both one-site (atomic) and two-site (molecular) hole polarons are expected to coexist, characterized by close absorption energies. Shell Model (SM) and intermediate neglect of differential overlap (INDO) calculations of the F center diffusion indicate that the relevant activation energy is quite low, ca. 0.8 eV. Further INDO calculations support the existence of self-trapped electron polarons in PbTiO3, BaTiO3, KNbO3, and KTaO3 crystals. The relevant lattice relaxation energies are typically 0.2 eV, whereas the optical absorption energies are around 0.8 eV.…
<title>Glass to ferroelectric phase transition induced by ac electric field in PbMg<formula><inf><roman>1/3</roman><…
2003
The nonlinear dielectric response of epitaxial heterostructures of relaxor ferroelectric PbMg1/3Nb2/3O3 thin films was experimentally studied using digital Fourier analysis. The amplitudes and the phase angles of the dielectric harmonics were determined as a function of temperature and the amplitude of the sinusoidal ac field. The response of the films was reconstructed assuming a linear contribution of the film-electrode interface capacitance. In the films at low amplitudes of ac field, a glass-like behavior was identified by a maximum in the third-order nonlinear dielectric permittivity around the freezing temperature, accompanied by a square field dependence of the amplitudes of the odd …
Thermodynamic properties at the phase transition of Pb(Zr, Sn, Ti)O3solid solutions
2000
Abstract Field induced deformation and electrocaloric effect are investigated in the vicinity of phase transition at 163°C. The sharp increase of electrostriction below Tc is explained by the field induced ferroelectric to antiferroelectric phase transition. The antiferroelectric phase appears and remains stable below Tc in the absence of field. Elastic compliance and thermal expansion as functions of temperature are studied.
Relation between deformation and polarization in the region of diffused phase transition of plzt 8/65/35
1995
Abstract The deformation as a function of polarization was measured in PLZT 8-10/65/35 in the region of diffused phase transition. A different behaviour of deformation in the region of double hysteresis loops was observed corresponding to ferroelectric and nonpolar phases as well as to the field induced phase transition region. In the ferroelectric phase the results are described by electrostriction. The decrease of volume as well as small longitudinal deformations at the field induced transition to ferroelectric state are explained by large remanent deformations, existing in the nonpolar phase. Since description of deformation in the framework of electrostriction cannot be motivated in the…
Experimental evidence for a local disorder in pure and doped perovskites
1992
Abstract In the soft mode picture, the ferroelectric phase transitions in most of ABO3 perovskites are triggered by the long wavelength oscillations of the B ions against their oxygen cage. There is now a lot of experimental evidence that this picture is incomplete. An extra contribution has to be included in the dynamical response. This contribution is usually thought to arise from local lattice distorsions; this is what will be called local disorder. A complete understanding of this local disorder requires the experimental determination of the microscopic origin, of the dynamics and spatial extension of the lattice distorsions. A useful way to summarize these requirements is to use the co…