Search results for "ferroelectricity"
showing 10 items of 326 documents
Ab initio modelling of the effects of varying Zr (Ti) concentrations on the atomic and electronic properties of stoichiometric PZT solid solutions
2017
Abstract Lead zirconate titanate Pb(ZrxTi1−x)O3 solid solution is considered as one of the most advanced ferroelectric and piezoelectric materials. Consequent variation of Zr (Ti) concentrations significantly affects the atomic and electronic properties of PZT structures. To perform ab initio modelling of different morphologies for lead zirconate titanate, we are using approach of hybrid density functional B3PW as implemented in CRYSTAL14 computer code. In this study, we are performing large-scale calculations of such PZT parameters as optimized lattice constants, atomic charges and bond populations, as well as band structure (e.g., band gap) and density of states.
The phase situation and ferroelectric properties in the mixed crystals [4-NH2PyH][SbCl4(1−x)Br4x]
2008
Abstract The group of mixed crystals of general formula: [4-APyH][SbCl4(1−x) Br4x] with x ranging from 0 to 1 was studied by means of differential scanning calorimetry, dilatometry and dielectric spectroscopy. The ferroelectric properties are preserved for mixed crystals with replacement fraction, x, less than 0.30. Moreover, such a substitution of the chlorine atoms by the bromine ones significantly lowers the temperature of the structural phase transition shifting it from 240 K for pure [4-APyH][SbCl4] to about 185 K for the mixed crystals richer in bromine. The dielectric relaxation process exhibited by the mixed crystal with x = 0.90 in the radio-frequency region was analyzed and the ac…
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
2017
Many thanks to M. Maček-Kržmanc, R. A. Evarestov, D. Gryaznov and D. Fuks for fruitful discussions. This study was supported by the ERA-NET HarvEnPiez project.
Calculations of F centers in KNbO 3 ferroelectric crystals
1997
Semi-empirical method of the intermediate neglect of the differential overlap (INDO) combined with the supercell model is applied to the calculations of the F center optical properties in ferroelectric KNbO 3 perovskite crystals. It is shown that two electrons of the defect are weakly localized inside the O vacancy, unlike similar defects in ionic alkali halides, but are considerably spread over two nearest Nb atoms. For the orthorhombic phase stable at room temperatures three absorption bands are predicted to be at 2.72 eV, 3.04 eV and 3.11 eV, respectively. The first energy is close to the band at 2.7 eV observed in electron- irradiated crystals. In the high temperature, cubic phase only …
Tetragonal tungsten bronze compounds: relaxor versus mixed ferroelectric-dipole glass behavior.
2011
We demonstrate that recent experimental data (E. Castel et al J.Phys. Cond. Mat. {\bf 21} (2009), 452201) on tungsten bronze compound (TBC) Ba$_2$Pr$_x$Nd$_{1-x}$FeNb$_4$O$_{15}$ can be well explained in our model predicting a crossover from ferroelectric ($x=0$) to orientational (dipole) glass ($x=1$), rather then relaxor, behavior. We show, that since a "classical" perovskite relaxor like Pb(Mn$_{1/3}$ Nb$_{2/3}$)O$_3$ is never a ferroelectric, the presence of ferroelectric hysteresis loops in TBC shows that this substance actually transits from ferroelectric to orientational glass phase with $x$ growth. To describe the above crossover theoretically, we use the simple replica-symmetric so…
Magnetoelectric effect in mixed valency oxides mediated by charge carriers
2008
We show that the presence of free carriers in a substance can generate the multiferroic behavior. Namely, if the substance has mixed-valence ions, which can supply free carriers and have electric dipole and spin moments, all three types of long-range order (ferromagnetic, ferroelectric and magnetoelectric (ME)) can occur at low temperature. The physical origin of the effect is that charge carriers can mediate the multiferroic behavior via spin - spin (RKKY), dipole-dipole and dipole - spin interactions. Our estimate of the interaction magnitude shows that there exist an optimal carrier concentration, at which the strength of ME interaction is maximal and comparable to that of spin-spin RKKY…
Manifestation of dipole-induced disorder in self-assembly of ferroelectric and ferromagnetic nanocubes
2019
The authors thank Marjeta Maˇcek Kržmanc for many useful discussions. The financial support of M-ERA.NET Project Har-vEnPiez (Innovative nano-materials and architectures for integrated piezoelectric energy harvesting applications) is gratefully acknowledged. D.Z. acknowledges the support of the postdoctoral research program at the University of Latvia (Project No. 1.1.1.2/VIAA/1/16/072). The computing time of the LASC cluster was provided by the Institute of Solid State Physics (ISSP).
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…
Quantum Mechanical Modelling of Pure and Defective KNbO3 Perovskites
2000
Ab initio electronic structure calculations using the density-functional theory (DFT) are performed for KNbO3 with and without defects. Ferroelectric distortive transitions involve very small changes in energies and are therefore sensitive to DFT-approximations. This is discussed by comparing results obtained with the local density approximation (LDA) to those where generalized gradient approximations (GGA) are used. The results of ab initio calculations for F-type centers and bound hole polarons are compared to those obtained by a semiempirical method of the Intermediate Neglect of the Differential Overlap (INDO), based on the HartreeFock formalism. Supercells with 40 and 320 atoms were us…
The Peculiar Physical Properties of Nanosized Ferroics (Nanoferroics)
2013
This Chapter contains the experimental facts about size effects in nanoferroics. They include ferroelectric, ferroelastic, magnetic and multiferroic nanostructured materials. The main peculiar feature of nanoferroics is the geometric confinement originating from their surfaces and interfaces. This is in contrast to the ordinary bulk ferroics, where the sample surface plays a minor role. In particular, in nanoferroics, the surface generates the physical properties gradients in the normal (to the surface) direction. This fact yields strong size effects and spatial inhomogeneity of the nanoferroics properties, which should be taken into account to get their adequate physical description. We re…