Simulation of domain patterns in BaTiO3

Computer simulations of domain structure were performed within the continuous phenomenological time-dependent Ginzburg–Landau–Devonshire model including electrostatic long-range interactions. Calculations are done on cube or rectangle area blocks with periodic boundary conditions, employing the previously proposed method consisting in eliminating the elastic field using Euler's equations and solving the kinetic equations in Fourier space. The authors demonstrate that both strong anisotropy of the Ginzburg gradient interaction and realistic estimation of elastic and electrostatic long-range interactions are crucial for correct domain wall properties of BaTiO₃-type ferroelectrics. Domain architecture obtained from simulations performed with the authors' model parameters for BaTiO₃ is found to be in reasonable agreement with experiment.     

Effect of stoichiometry on the atomic and electronic structure of BaTiO3 nanoparticles: a first-principles study

We have used density functional theory calculations to investigate the atomic and electronic structure of barium titanate (BaTiO₃) nanoparticles. We studied the local atomic structure of different-sized stoichiometric and nonstoichiometric nanoparticle models in detail. Our results showed that all the stoichiometric BaTiO₃ clusters exhibit dielectric properties and form rhombohedral and monoclinic structures. However, oxygen deficient nonstoichiometric clusters show metallic behaviour and form cubic and tetragonal structures.     

First principles study of Ca in BaTiO3 and Bi0.5Na0.5TiO3

BaTiO₃–Bi_0.5Na_0.5TiO₃ is one of the promising candidates as a high-temperature relaxor with a high Curie temperature and several preferred dielectric characteristics. It has been found experimentally for a long time that adding calcium to BaTiO₃–Bi_0.5Na_0.5TiO₃ improves its temperature characteristic of the capacitance [J. Electron. Mater. 39, 2471]. In this study, Calcium (Ca) defects in perovskite BaTiO₃ and Bi_0.5Na_0.5TiO₃ have been studied based on first-principles calculations. In both BaTiO₃ and Bi_0.5Na_0.5TiO₃, our calculations showed that Ca atom energetically prefers to substitute for the cations, that is Ba, Bi, Na and Ti, depending on the growth conditions. In most cases, Ca predominantly substitutes on the A-site without providing additional electrical carriers (serve as either neutral defects or self-compensating defects). The growth conditions where Ca can be forced to substitute for B-site (with limited amount) and the conditions where Ca can be forced to serve as an acceptor are identified. Details of the local structures, formation energies and electronic properties of these Ca defects are reported.     

Summary data on ferroelectric PbTiO3 structure

The original data and the data available in literature on PbTiO₃ structure are considered and discussed. From the results of an X-ray diffraction study carried out at room temperature it is concluded that the displacive model is more relevant than the order-disorder one. At the same time it is stressed that the Debye-Waller factors of the atoms are very unusual in the region of the phase transition: B(Pb) > B(O) > B(Ti). This may be evidence of order—disorder phenomena taking place in this temperature region.     

Impurity mediated mechanism of photorefractive effect in BaTiO3: A combination of sangster and piezoelectric effects

An impurity mediated mechanism of photorefractive effect in BaTiO₃ is proposed. The photoinduced changes in the relative concentration of Fe³⁺ in BaTiO₃ results in an electro-optic coupling through a combination of the Sangster and piezoelectric effects. This is based on the examination of the extensive results on the EPR of Fe³⁺ in the BaTiO₃ lattice. This model explains the improved photorefractive behavior of BaTiO₃ on doping with Co²⁺.     

BaTiO3铁电体中辐射位移效应的分子动力学模拟

运用基于壳模型的分子动力学方法研究了BaTiO₃铁电体中的辐射位移效应.采用O原子作为初级击出原子,模拟了当初级击出原子能量为1 keV时体系内缺陷的产生和演化.模拟结果表明,当入射方向为[001]时,体系内产生的缺陷最多.在所有缺陷中,以O缺陷的含量为最高,达80%以上.同时,这些缺陷的产生并不显著改变体系的自发极化强度,对体系的极化翻转过程也基本没有影响.在外电场作用下,观察到了显著的缺陷迁移. 关键词： 分子动力学 3铁电体')" href="#">BaTiO₃铁电体 辐射位移效应     

Fast response self-pumped phase conjugator based on a +c-face incident configuration in a pentagon-shaped BaTiO3 crystal

We propose a novel geometry for a self-pumped phase conjugator that uses a +c-face incident configuration in a photorefractive pentagon-shaped 0°-cut BaTiO₃ crystal for obtaining fast response in phase conjugation. A steady phase-conjugate output with a fast response time 0.4 s is obtained when the incident beam has a 4 W/cm² intensity. The influences of position and angle on the temporal phase-conjugate response are also investigated. The advantage of this phase conjugator using this novel configuration is improved resolution of a phase-distorted image with a value as high as 128 lp/mm.     

Investigation of the phase transitions of ferroelectric KIO3 and KNbO3 crystals by optical diffraction

Optical diffraction is reviewed as a technique for investigation of the phase transitions in crystals with a multidomain structure. It has been used to study the phase transitions in KIO₃ and KNbO₃ single crystals. Strong optical diffraction bands resulted from electric domains in KNbO₃ crystals and their change with temperature were observed when a laser beam passed through the crystals. The diffraction patterns observed changed abruptly at 427°C, 223°C, and -50°C respectively, at which KNbO₃ crystals undergo structural phase transitions. It is considered that the change of the diffraction patterns with temperature is due to change of the electric domains in the crystals.     

Theoretical and experimental study on the photoluminescence in BaTiO3 amorphous thin films prepared by the chemical route

A polymeric precursor method was used to synthesize BaTiO₃ amorphous thin film processed at low temperature. The luminescence spectra of BaTiO₃ amorphous thin films at room temperature revealed an intense single-emission band in the visible region. The visible emission band was found to be dependent of the thermal treatment history. Photoluminescence (PL) properties for different annealing temperatures were investigated. It was concluded that the intensity of PL is strongly dependent on both the heat treatment of the films and the presence of an inorganic disordered phase. Experimental optical absorption measurements showed the presence of a tail. These results are interpreted by the nature of these exponential optical edges and tails, associated with defects promoted by the disordered structure of the amorphous material. We discuss the nature of visible PL at room temperature in amorphous barium titanate in the light of the results of recent experimental and quantum mechanical theoretical studies. Our investigation of the electronic structure involved the use of first-principle molecular calculations to simulate the variation of the electronic structure in the barium titanate crystalline phase, which is known to have a direct band gap, and we also made an in-depth examination of amorphous barium titanate.     

Proton conductivity and ferroelectric phase transition in hydrogen-bonded ferroelectric NH4IO3

We report on the ac dielectric permittivity (ε) and the electric conductivity (σ_ω), as function of the temperature 300?K?T4IO₃. The main feature of our measured parameters is that, the compound undergoes a ferroelectric phase transition of an improper character, at (368?±?1)K from a high temperature paraelectric phase I (Pm2₁ b) to a low temperature ferroelectric phase II (Pc21n). The electric conduction seems to be protonic. The frequency dependent conductivity has a linear response following the universal power law (σ_{( ω )}?=?A(T)ω ^{s (T)}). The temperature dependence of the frequency exponent s suggests the existence of two types of conduction mechanisms.     

Analysis of quadratic electrooptic response of BaTiO<Subscript>3</Subscript> crystal in ferroelectric phase

Using the example of BaTiO₃ in a ferroelectric phase it is shown that a large difference in magnitudes of individual linear electrooptic coefficients may be a reason of additional indirect quadratic contributions that are independent of real quadratic coefficients. For some directions of the applied field and light, the indirect contributions may be even larger than the real quadratic ones. Independently of nonlinear distortions that can affect applicability of technical devices, a large difference between linear electrooptic coefficients may lead to serious problems in measurements of the real quadratic electrooptic effect. The analysis is based on the extended Jones matrix calculus applied to a Gaussian beam.     

Experimental evidence of photoinduced valence change of Fe3+ in BaTiO3 and mechanism for growth of new grating in depleted pump condition: An EPR investigation

With a view to understanding the role of photo-induced valence changes of impurities in BaTiO₃ in the phenomena of photorefraction, EPR experiments were conducted under in situ He-Ne laser illumination. These experiments gave evidence for photoinduced valence change of Fe in BaTiO₃ at room temperature. The EPR signal due to trivalent iron was found to reduce in intensity with laser illumination The kinetics of the valence change has been investigated. Under large fringe width condition, the time constant of the decay is identified as the dielectric relaxation time τ_d. The changes in line shape on laser illumination to Dysonian form, appeared most predominantly in mechanically poled crystal compared to electrically poled single domain crystals. This demonstrated the possible role of domain walls and the defects there, as source or sinks of charge carriers on photo excitation. It is observed, that there is transient growth of Fe³⁺, when the laser illumination was put on, before its decay. This was attributed to charge transfer between electrons in oxygen vacancies and Fe⁴⁺. This predicted the growth of a transient grating under depleted pump condition in a two beam coupling experiment. This was experimentally proved by following the diffracted signal of the reading beam under the depleted pump condition.     

A 20-resolved hadox study of BaTiO3

The fine structure of YBaCu₃O₇ is examined: Twin organization, planar defects, and structural phase co-existence are discussed in the context of the tetragonal to orthorhombic transformation. Heterogeneous nucleation of an insulating phase at the twin boundary and sub-grain boundaries is demonstrated. On the basis of the morphological observations, the transformation is classified as martensitic. Considering the role of twin in relieving the martensitic transformation strain, by producing a low strain energy habit plane, the feasibility of the formation of a twinless structure is discussed.     

Optimization of electromagnetic matching of carbonyl iron/BaTiO3 composites for microwave absorption

Microwave absorbing materials filled with BaTiO₃ and carbonyl iron (CI) particles with various weight fractions (BaTiO₃/CI particles=100/0 to 0/100) are investigated. The dielectric and magnetic properties of the absorbers can be tuned by changing the weight ratio of BaTiO₃/CI particles in the frequency range of 2-18 GHz. Numerical simulations are also performed to design a single-layer and double-layer absorber. The minimum reflection loss of the composite filled with 20 wt% BaTiO₃ and 60 wt% CI particles at 2.0 mm thickness can be reached to −42 dB at 4.1 GHz. With the weight ratio of CI particles in the composite increased, the microwave absorption peak shifted to the lower frequency region. By using a double-layer absorber structure, the microwave absorption performance of the absorber is enhanced. The result shows that the total thickness of the absorber can be reduced below 1.4 mm by using a matching layer filled with 50 wt% BaTiO₃, and an absorption layer filled with 60 wt% BaTiO₃ and 20 wt% CI particles, whereas the reflection loss below −10 dB can be obtained in the frequency range of 10.8-14.8 GHz and the minimum reflection loss of −59 dB can be obtained at 12.5 GHz.     

Fabrication and optical properties of InGaN/GaN multiple quantum well light emitting diodes with amorphous BaTiO3 ferroelectric film

BaTiO3 （BTO） ferroelectric thin films are prepared by the sol,el method. The fabrication and the optical properties of an InGaN/GaN multiple quantum well light emitting diode （LED） with amorphous BTO ferroelectric thin film are studied. The photolumineseence （PL） of the BTO ferroelectric film is attributed to the structure. The ferroeleetric film which annealed at 673 K for 8 h has the better PL property. The peak width is about 30 nm from 580 nm to 610 nm, towards the yellow region. The mixed electroluminescence （EL） spectrum of InGaN/GaN multiple quantum well LED with 150-nm thick amorphous BTO ferroelectric thin film displays the blue-white light. The Commission Internationale De L＇Eclairage （CIE） coordinate of EL is （0.2139, 0.1627）. EL wavelength and intensity depends on the composition, microstructure and thickness of the ferroelectric thin film. The transmittance of amorphous BTO thin film is about 93% at a wavelength of 450 nm-470 nm. This means the amorphous ferroelectrie thin films can output more blue-ray and emission lights. In addition, the amorphous ferroelectric thin films can be directly fabricated without a binder and used at higher temperatures （200 ℃-400 ℃）. It is very favourable to simplify the preparation process and reduce the heat dissipation requirements of an LED. This provides a new way to study LEDs.     

Electromagnetic properties and microwave absorption properties of BaTiO3-carbonyl iron composite in S and C bands

BaTiO₃ powders are prepared by sol-gel method. The carbonyl iron powder is prepared via thermal decomposition of iron pentacarbonyl. Then BaTiO₃-carbonyl iron composite with different mixture ratios was prepared using the as-prepared material. The structure, morphology, and properties of the composites are characterized using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction, scanning electron microscopy (SEM), and a network analyzer. The complex permittivity and reflection loss of the composites have been measured at different microwave frequencies in S- and C-bands employing vector network analyzer model PNA 3629D vector. The effect of the mass ratio of BaTiO₃/carbonyl iron on the microwave loss properties of the composites is investigated. A possible microwave absorbing mechanism of BaTiO₃-carbonyl iron composite has been proposed. The BaTiO₃-carbonyl iron composite can find applications in suppression of electromagnetic interference, and reduction of radar signature.     

A comparative study of electronic structure and magnetic properties of SrCrO3 and SrMoO3

A comparative study of electronic structure and magnetic properties of SrCrO₃ and SrMoO₃ has been carried out using FPLAPW method with density-functional theory. The calculated results suggest that both compounds are nonmagnetic (NM) metal in cubic structures at room temperature, and they exhibit very similar band structure and electronic properties except more extend Mo 4d orbitals than Cr 3d electronic states. However, the electronic structure and magnetic properties exhibit remarkable differences between them in the low temperature phases. SrCrO₃ is with a C-AFM ground state with magnetic moment of 1.18μ_B/Cr in the tetragonal structure, while SrMoO₃ is with a NM ground state in the orthorhombic structure. It is assumed that the extend 4d orbitals may be the reason which results in NM solution at low temperature phase of SrMoO₃.