On the possible internal structure of the ferroelectric Ising lines in BaTiO3

ABSTRACT

This article is devoted to a detailed analysis of the inner structure of the Ising line, a topological defect separating two parts of a ferroelectric Bloch domain wall with opposite helicity, in the framework of the phenomenological Ginzburg–Landau–Devonshire model. Results performed for Ising lines in a ?211?-oriented 180-degree domain wall of rhombohedral BaTiO₃ suggest remarkably strong dependence of the polarization profiles on the form of gradient terms. Profiles of the skyrmion density, vorticity and divergence of the polarization field were calculated numerically in the few-nm vicinity of the Ising line defect.     

Determination of elastic, piezoelectric, and dielectric constants of an R:BaTiO3 single crystal by Brillouin scattering

From the sound velocity measured using the Brillouin scattering technique, the elastic, piezoelectric, and dielectric constants of a high-quality monodomain tetragonal Rh：BaTiO3 single crystal are determined at room temperature. The elastic constants are in fairly good agreement with those of the BaTiO3 single crystal, measured previously by Brillouin scattering and the low-frequency equivalent circuit methods. However, their electromeehanical properties are significantly different. Based on the sound propagation equations and these results, the directional dependence of the compressional modulus and the shear modulus of Rh：BaTiO3 in the （010） plane is investigated. Some properties of sound propagation and electromechanical coupling in the crystal are discussed.     

Enhancement of dielectric and ferroelectric properties in ferroelectric superlattices

I studied theoretically the enhancement of remanent polarization and dielectric permittivity of interfacial-coupled ferroelectric superlattices based on the Landau–Ginzburg theory. Our model adopts the Landau–Khalatnikov equation to describe hysteresis behavior and takes the time-dependent space-charge-limited conductivity into account to investigate the ferroelectric and dielectric properties of ferroelectric superlattices. The results are in good agreement with recent experimental observations on the enhancement of remanent polarization and permittivity of BaTiO₃/SrTiO₃ superlattices and heterolayered Pb(Zr,Ti)O₃ thin films.     

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.     

Pattern formation in Ferroelastic Transitions

We study pattern formation in ferroelastic materials using the Ginzburg–Landau approach. Since ferroelastic transitions are driven by strain, the nonlinear elastic free energy is expressed as an expansion in the appropriate (i.e., order parameter) strain variables. However, the displacement fields are the real independent variables, whereas the components of the strain tensor are related to each other through elastic compatibility relations. These constraints manifest as an anisotropic long-range interaction which drastically influences the underlying microstructure. The evolution of the microstructure is demonstrated for (i) a hexagonal-to-orthorhombic transition using a strain-based approach with explicit long-range interactions; and (ii) a cubic-to-tetragonal transition by solving the force-balance equations for the displacement fields.     

Crossover behavior in fluids with Coulomb interactions

According to extensive experimental findings, the Ginzburg temperature t_G for ionic fluids differs substantially from that of nonionic fluids [W. Schr?er, H. Weig?rtner, Pure Appl. Chem. 76, 19 (2004)]. A theoretical investigation of this outcome is proposed here by a mean field analysis of the interplay of short and long range interactions on the value of t_G. We consider a quite general continuous charge-asymmetric model made of charged hard spheres with additional short-range interactions (without electrostatic interactions the model belongs to the same universality class as the 3D Ising model). The effective Landau-Ginzburg Hamiltonian of the full system near its gas-liquid critical point is derived from which the Ginzburg temperature is calculated as a function of the ionicity. The results obtained in this way for t_G are in good qualitative and sufficient quantitative agreement with available experimental data.     

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.     

Effects of the depolarization field in a perforated film of the biaxial ferroelectric

The domain structure in a biaxial ferroelectric layer perforated by cylindrical channels has been investigated using the numerical simulation based on the phenomenological theory of ferroelectricity and the equations of electrostatics in the framework of the Gauss-Seidel iterative method. Both polar axes lie in the plane of the film, which is characteristic of thin epitaxial films of BaTiO₃ and (Ba_{1 ? x} Sr _x )TiO₃ on a MgO substrate. The calculations have been performed using the parameters of BaTiO₃, which does not matter because of the qualitative character of the results: the electrostatic problem is two-dimensional and formally applies to infinitely thick layers rather than to thin layers. The primary attention has been paid to the systems containing sixteen channels. Two different orientations of the polar axes with respect to the lattice channels have been considered. It has been shown that, for these orientations, the domain structure has a different character: when the line with the minimum distance between the channels is perpendicular to the bisector of the angle between the polar axes, this structure contains a single channel in the repeating motif and a polarization vortex; when one of the polar axes is perpendicular to the line with the minimum distance between the channels, the situation is less clear. There are indications that the repeating motif of the domain structure in a system of many channels contains two channels and does not contain vortices. The strong influence of the electrodes on the domain structure in this case has been noted.     

First-principles study of the adhesive and mechanical properties of the O-terminated α-Al2O3(0001)/Cu(111) interfaces

Adhesive and mechanical properties of the O-terminated (O-rich) α-Al₂O₃(0001)/Cu(111) interface have been examined by the first-principles pseudopotential method. Strong Cu–O covalent and ionic interactions exist, such as Cu3d–O2p hybridization and substantial electron transfer from Cu to O, which result in larger adhesive energy, greater tensile strength and larger interfacial Young's moduli than the Al-terminated (stoichiometric) interface with electrostatic–image and Cu–Al hybridization interactions. Substantial effects of interfacial Cu–O coordination are also present. Changes in the interface electronic structure for cleavage have been examined. Cu–O interlayer potential curves have been analyzed using the universal binding energy relation and compared with Cu–Al and Cu–Cu curves, which is valuable for the development of effective interatomic potentials in large-scale simulations.     

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⁺.     

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.     

The Ginzburg–Landau theory and the surface energy of a colour superconductor

We apply the Ginzburg–Landau theory to the colour superconducting phase of a lump of dense quark matter. We calculate the surface energy of a domain wall separating the normal phase from the super phase with the bulk equilibrium maintained by a critical external magnetic field. Because of the symmetry of the problem, we are able to simplify the Ginzburg–Landau equations and express them in terms of two components of the di-quark condensate and one component of the gauge potential. The equations also contain two dimensionless parameters: the Ginzburg–Landau parameter κ and ρ. The main result of this paper is a set of inequalities obeyed by the critical value of the Ginzburg–Landau parameter—the value of κ for which the surface energy changes sign—and its derivative with respect to ρ. In addition we prove a number of inequalities of the functional dependence of the surface energy on the parameters of the problem and obtain a numerical solution of the Ginzburg–Landau equations. Finally a criterion for the types of colour superconductivity (type I or type II) is established in the weak coupling approximation.     

Raman study of barium titanate with oxygen vacancies

Barium titanate (BaTiO₃) crystal samples with different distribution of oxygen vacancies were prepared through different thermal treatment processes. The influences of oxygen vacancies on the Raman spectra and X-ray photoelectron spectroscopy (XPS) spectra of BaTiO₃ single crystals were studied comparatively. Raman measurements of fast-cooled BaTiO₃, which annealed in vacuum and then cooled in air showed many different spectroscopic results comparing with as-received BaTiO₃ sample. Raman measurements of slow-cooled BaTiO₃, which annealed in vacuum and then cooled in tube furnace exhibited few spectroscopic differences. XPS measurements of as-received BaTiO₃ sample and fast-cooled BaTiO₃ sample confirmed that this discrepancy resulted from the surface phase of oxygen vacancy in BaTiO₃.     

Role of translation-rotation coupling on phase diagrams of N2-solids and related systems

Molecular solids composed of N₂-molecules are studied by Monte Carlo simulations in the constant-stress ensemble utilizing Lennard-Jones and electrostatic interactions. A phase transition was found from a high-temperature orientationally-disordered cubic phase to a low-temperature phase with Pa3 structure. The transition temperature and the jump in volume are in qualitative agreement with experimental findings. An increase in the elastic constants C₁₁ and C₄₄ and a decrease in C₁₂ at the fcc-Pa3 transition are predicted. An additional study was done by neglecting the electrostatic interaction in order to study the role of the intermolecular potential. In this case a transition to a low-temperature phase with trigonal structure was obtained. If, however, translationrotation coupling is omitted, the Lennard-Jones model exhibits the Pa3 phase too. In this study, phase transitions to hexagonal phases are suppressed by the choice of periodic boundary conditions. Many similarities are found with theoretical predicition of the translation-rotation coupling induced phase instabilities in molecular C₆₀- and C₇₀-solids.     

Ab initio calculations of multipole moments,polarizabilities and long-range interaction coefficients for the azabenzene molecules

Using LCAO-SCF wave functions on the monomers and a non-empirical Unsöld procedure for the second-order properties we have calculated the (2 ^l ) multipole moments (up to l=6), the (l,l') multipole polarizabilities (up to l + l' = 6) and the related long-range coefficients describing the electrostatic, induction and dispersion interactions for the different azabenzene molecules. The agreement with available experimental data is good, in particular for the dipole polarizabilities. The anisotropy of the long-range interaction potential is dominated by the electrostatic contributions, although the dispersion terms, especially the mixed-pole terms (l≠l') for even n (C₈, C₁₀), also contribute significantly; the induction energy is rather small. The π contributions to the polarizabilities and the dispersion interactions are found to be larger than earlier estimates. Moreover, it is shown by calculating the dipole polarizabilities of some (aza)naphthalenes and (aza)anthracenes, that a bond polarizability model can be applied effectively only if the delocalized π electrons are considered separately from the σ electrons.     

On the role of trajectory modelling in the C2H2 infrared line-broadening computation

Infrared C₂H₂–C₂H₂ and C₂H₂–N₂ line-broadening coefficients are computed by means of a novel trajectory model based on the exact solutions of the classical equations of motion. The traditional (parabolic and straight-line) trajectory models are readily obtained as limiting cases of this new approach, allowing a meaningful comparison of all three models on the basis of a common interaction potential. The latter is taken as a sum composed of long-range quadrupole–quadrupole interactions and short-range atom–atom interactions. The line-broadening coefficients are reported for the R branch at room (296K) and low (173.4K) temperatures, and are found to compare favourably with most experimental data.     

Ground state and properties of ferroelectric superlattices based on crystals of the perovskite family

The crystal structure of the ground state of ten free-standing ferroelectric superlattices based on crystals with the perovskite structure (BaTiO₃/SrTiO₃, PbTiO₃/SrTiO₃, PbTiO₃/PbZrO₃, SrZrO₃/SrTiO₃, PbZrO₃/BaZrO₃, BaTiO₃/BaZrO₃, PbTiO₃/BaTiO₃, BaTiO₃/CaTiO₃, KNbO₃/KTaO₃, and KNbO₃/NaNbO₃) was calculated from first principles within the density functional theory taking into account criteria for stability of the structures with respect to acoustic and optical distortions. It was shown that the ground state in all the considered superlattices corresponds to the ferroelectric phase. It was found that the polarization vector has a tendency toward a tilt to the plane of the superlattice layers, which makes it possible to decrease the electrostatic and elastic energy in the superlattices consisting of materials with different ferroelectric properties. The importance of the inclusion of structural distortions due to unstable phonons at the Brillouin zone boundary, which, in a number of cases, lead to significant changes in ferroelectric and dielectric properties of the superlattices, was demonstrated.     

钽掺杂对钛酸钡导热性能影响的研究

利用光热检测技术测量了钛酸钡材料的导热性能，得到了不同成型压力、烧结温度以及不同 掺杂量下的钛酸钡材料的热扩散率.研究了钽掺杂对钛酸钡材料导热性能的影响，发现了钽 元素掺杂量小于1.5mol%时，钛酸钡材料的热扩散率随掺杂量的增加而增大，当钽元素掺杂 量大于1.5mol%时，热扩散率随掺杂量的增加而减少.对钛酸钡材料的导热性能做了进一步的 分析. 关键词： 光热检测 钛酸钡 导热性能 钽掺杂     

Growth,structure, and thermal stability of epitaxial BaTiO3 films on Pt(111)

The growth of epitaxial ultrathin BaTiO₃ films upon rf magnetron sputter deposition on a Pt(111) substrate has been studied by scanning tunnelling microscopy, low-energy electron diffraction, and X-ray photoelectron spectroscopy. The BaTiO₃ films have been characterized from the initial stages of growth up to a film thickness of 4 unit cells. The deposited films develop a long-range order upon annealing at 1050 K in UHV. In the submonolayer regime a wetting layer is formed on Pt(111). Thicker films reveal a Stranski–Krastanov-like structure as observed with STM. By XPS a good agreement of the thin film stoichiometry with BaTiO₃ single crystal data is determined. Due to annealing at 1150 K BaTiO₃ forms large two-dimensional islands on the Pt(111) substrate. Different surface structures develop on the islands depending on the O₂ partial pressure during annealing.