Photorefractive detection of antiparallel ferroelectric domains in BaTiO3 and BaTiO3:Co crystals

3 ). Rod-shaped domains with square cross sections are revealed. Received: 11 July 1997/Accepted: 19 November 1997     

Microstructure of ferroelectric domains in BaTiO3 observed via x-ray microdiffraction

X-ray microdiffraction utilizing Fresnel zone plate focusing optics has been used to study microstructural properties of individual 90 degree ferroelectric domains in BaTiO3. Diffraction measurements at a microfocused spot resolution of 0.3 microm over domain widths of approximately 10 microm unambiguously reveal features of lattice buckling, rotation, and strain near domain boundaries. Our results may be understood within the context of bound residual strain due to lattice mismatch and elastic interactions between neighboring domains.     

Polarization dependent chemistry of ferroelectric BaTiO3(001) domains

Recent works suggest that the surface chemistry, in particular the presence of oxygen vacancies, can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the depolarizing field. Here we show using density-functional theory that the presence of oxygen vacancies at the surface of BaTiO(3)(001) preferentially stabilizes an inward pointing, P-, polarization. Mirror electron microscopy measurements of the domain ordering confirm the theoretical results.     

On surface layers on BaTiO3 single crystals

The possibility of explaining the existence of a surface layer on BaTiO₃ crystals by the presence of Schottky defects in the crystal is investigated. The magnitude of the potential difference between the surface and the interior of the crystal and the thickness of the surface layer, which at temperatures of over 400°C agrees with the measured values, are calculated for the cubic phase from a simplified ionic model.

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BaTiO₃

iO₃ . , 400° .

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In conclusion the author would like to thank Dr. M. Trlifaj and V. Janovec, candidates of physics and mathematics, for valuable remarks.     

A comparison of the visibility of ferroelectric domains in BaTiO3 and ferromagnetic domains in Fe-Si on X-ray diffraction topographs

An X-ray diffraction image of ferroelectric domain walls in BaTiO₃ was studied by Lang's technique. The visibility of the walls follows, in principle, the same rule that was found to be valid for the visibility of ferromagnetic domain walls in Fe-Si. The type of contrast is, however, strongly affected by the relatively large c/a ratio.The author expresses her thanks to Dr. J. Kaczér and Dr. J. Fousek for their valuable discussions.     

Strain-induced insulator–metal transition in ferroelectric BaTiO_3(001) surface:First-principles study

The electronic properties of TiO_2-terminated BaTiO_3(001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator–metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO_3(001) surface.     

四方相BaTiO3铁电性的第一性原理研究

在广义梯度近似下,利用超软赝势对立方相和四方相BaTiO3晶胞中Ti原子沿c轴位移时体系的能量、原子间电子云重叠布局数和各原子上的净电荷等进行了自洽计算.结果显示,当Ti原子沿c轴位移0.012nm时,四方相BaTiO3体系能量最低,其自发极化强度为0.261C/m2,该结果与实验数据相符合;同时表明,O原子的2p轨道和Ti原子的3d轨道的杂化是BaTiO3晶体出现铁电性的重要原因.     

Optical absorption in surface space-charge layers of anisotropic and tilted valley systems

In n-channel accumulation and inversion layers on the (110) and (111) surface of Si, inter-subband optical transitions can be induced by infrared light incident normal to the surface. The resonance screening and exciton-like effect depend strongly on the nature of the valley degeneracy in this configuration. Examples of numerical calculation of the absorption spectrum are presented.     

Low frequency electroluminescence in ferroelectric BaTiO3 single crystals

Electroluminescence has been studied in ferroelectric BaTiO₃ single crystals. The variation of EL with potential temperature and d.c. biasing suggests the existence of complex surface charge layer on the surface of these crystals. The mode of growth of EL pulses reveals the nature of these layers.     

Stress-induced phase transition in ferroelectric domain walls of BaTiO3

The seminal paper by Zhirnov (1958 Zh. Eksp. Teor. Fiz. 35 1175-80) explained why the structure of domain walls in ferroelectrics and ferromagnets is drastically different. Here we show that the antiparallel ferroelectric walls in rhombohedral ferroelectric BaTiO(3) can be switched between the Ising-like state (typical for ferroelectrics) and a Bloch-like state (unusual for ferroelectric walls but typical for magnetic ones). Phase-field simulations using a Ginzburg-Landau-Devonshire model suggest that this symmetry-breaking transition can be induced by a compressive epitaxial stress. The strain-tunable chiral properties of these domain walls promise a range of novel phenomena in epitaxial ferroelectric thin films.     

Dielectric and ferroelectric properties of pulsed-laser deposited BaTiO3 films

3 films were produced by KrF excimer-laser ablation. Films deposited on fused silica substrates were polycrystalline without preferential orientation and had cubic rather than tetragonal structure. BaTiO₃/Au/Ti/fused silica films showed a large dielectric constant, which increased with the thickness of the film, but poor ferroelectric properties. This behavior seems to be related to the small size of grains. On (100)MgO substrates oriented films were obtained. BaTiO₃/YBa₂Cu₃O_7-δ/(100)MgO films showed a large dielectric constant also and improved ferroelectric properties. Although this indicates a larger degree of tetragonality, the tetragonal structure of single crystal BaTiO₃ has not yet developed. Localized reduction and metallization of BaTiO₃/(100)MgO films by means of Ar⁺-laser radiation was demonstrated. This technique allows to produce conducting patterns in a single-s tep process. Received: 6 January 1997/Accepted: 21 April 1997     

Properties of BaTiO3/BaZrO3 ferroelectric superlattices with competing instabilities

Properties of (BaTiO₃)₁/(BaZrO₃) _n ferroelectric superlattices (SLs) with n = 1?7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the quasi-two-dimensional ferroelectricity occurs in these SLs in the barium titanate layers with a thickness of one unit cell; the polarization is oriented in the layer plane and weakly interacts with the polarization in neighboring layers. The ferroelectric ordering energy and the height of the barrier separating different orientational states of polarization in these SLs are sufficiently large to provide the formation of an array of independent polarized planes at 300 K. The effect of the structural instability on the properties of SLs is considered. It is shown that the ground state is a result of simultaneous condensation of the Γ₁₅ polar phonon and phonons at the M point (for SLs with even period) or at the A point (for SLs with odd period); it is a polar structure with out-of-phase rotations of the octahedra in neighboring layers, in which highly polarized layers are spatially separated from the layers with strong rotations. The competition between the ferroelectric and structural instabilities in biaxially compressed SLs manifests itself in that the switching on of the octahedra rotations leads to an abrupt change of the polarization direction and can cause an improper ferroelectric phase transition to occur. It was shown that the experimentally observed z-component of polarization in the SLs can appear only as a result of the mechanical stress relaxation.     

Dielectric susceptibility of a ferroelectric bilayer film with surface transition layers

Using the transverse Ising model within the framework of the mean-field theory, we investigate a ferroelectric bilayer film with the surface transition layer within each constituent slab and an antiferroelectric interfacial coupling between two slabs. The combined influence of the surface transition layer and antiferroelectric interfacial coupling on the dielectric susceptibility of a bilayer film is discussed in detail. The results show that the surface transition layer plays a crucial role in dielectric susceptibility of a bilayer film.     

Phase transition properties of ferroelectric thin films with two surface layers

The phase diagrams of ferroelectric thin films with two surface layers described by the transverse Ising model have been studied under the mean-field approximation. We discuss the effects of the exchange interaction and transverse field parameters on the phase diagrams. The results indicate that the phase transition properties of the phase diagrams can be greatly modified by changing the transverse Ising model parameters. In addition, the crossover features of the parameters from the ferroelectric dominant phase diagram to the paraelectric dominant phase diagram are determined for ferroelectric thin films with two surface layers.     

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.