参数修改对铁电薄膜相变性质的影响

在关联有效场理论的框架内, 利用微分算子技术, 详细地计算了基于横场伊辛模型描述的对称铁电薄膜系统的相变性质. 根据薄膜各层自旋平均值构成的一系列耦合方程, 推导出可以用来计算任意层的具有不同表面层的薄膜相图的解析通式方程, 讨论了参数修改对薄膜相互作用参数从FPD (铁电相占主导地位的相图)到PPD (顺电相占主导地位的相图)过渡值和参数空间中各相变区域的影响. 在与平均场近似进行比较的结果显示, 关联有效场理论所得到的铁电薄膜的铁电性在某种程度上比平均场近似下的结果减弱. 关键词： 铁电薄膜 横场伊辛模型 相图 居里温度     

Phase transition behaviors of a ferroelectric thin film with long-range interactions

Within the framework of the mean-field approximation, the transverse-field Ising model is used to investigate the surface parameter modification of interaction constants and transverse fields on phase transition behaviors of a ferroelectric thin film with long-range interactions. The variation of Curie temperature as a function of the surface transverse field for different surface interaction constants or thickness is discussed. Meanwhile, the variation of Curie temperature as a function of the surface exchange interaction for different surface transverse fields is examined. In addition, the dependence of Curie temperature on the film thickness for different surface exchange interactions and surface transverse fields is obtained.     

Investigation of the seeding-layer effect for a ferroelectric thin film with the transverse Ising model

The transition feature of a ferroelectric thin film with a seeding layer is studied based on the transverse Ising model. The influence of the seeding layer on the transition behavior of a ferroelectric thin film is investigated systemically, and the effect of the interaction parameters for the seeding layer on the phase diagram is also obtained. Meanwhile, the polarization and Curie temperature of the ferroelectric thin film are calculated for different seeding-layer structures. The results show that the polarization and Curie temperature of the film will be obviously modified on adding a seeding layer.     

Influence of Surface Transition Layers on Phase Transformation and Pyroelectric Properties of Ferroelectric Thin Film

Taking into account surface transition layers （STLs）, we study the phase transformation and pyroelectric properties of ferroelectric thin films by employing the transverse Ising model （TIM） in the framework of the mean field approximation. The distribution functions representing the intra-layer and inter-layer couplings between the two nearest neighbour pseudo-spins are introduced to characterize STLs. Compared with the results obtained by the traditional treatments for the thin films using only the single surface transition layer （SSL）, it is shown that the STL model reflects a more realistic and comprehensive situation of films. The effects of various parameters on the phase transformation properties have shown that STL can make the Curie temperature of the film higher or lower than that of the corresponding Sulk material, and the thickness of STL is a key factor influencing the film properties. For a film with definite thickness, there exists a critical STL thickness at which ferroelectricity will disappear when the intra-layer and inter-layer interactions are weak.     

Study of Defect-Layers Effect in Ferroelectric Thin Film with TransverseIsing Model

By taking into account the two-spin interaction in the transverse Ising model (TIM), the influence of the defect layers (including J_B andΩ_B on the polarization and Curie temperature are calculated numerically, within the framework of the decoupling approximation under Green's function. The numerical results show that the polarization and Curie temperature will both become large sensitively due to the large values ofJ_B and the small value of Ω_B of the defect layers. Meanwhile, the dependence of the crossover values of the exchange interaction J_A, the transverse field Ω_Aof the bulk material on the exchange
interaction J_B and the transverse fieldΩ_B of the defect layers are shown in 3-Dimensional (3-D) figures for the first time. Moreover, the transition features of the ferroelectric thin film with defect layers are presented.     

外延铁电薄膜相变温度的尺寸效应

考虑外延钙钛矿型铁电薄膜内的等效应力、表面晶格变化和表面电荷引起的退极化效应等机电耦合边界条件,利用铁电薄膜系统的动态金茨堡-朗道方程(DGL),系统分析和讨论了外延铁电薄膜相变温度与临界相变厚度的尺寸效应.结果表明,铁电薄膜相变温度与临界相变厚度完全依赖于各种与薄膜厚度相关的力电耦合边界条件.也给出了BaTiO₃外延铁电薄膜相变温度在各种边界条件下随厚度的变化,从结果看出,本文的分析与结论更符合实验数据. 关键词： 尺寸效应 外延铁电薄膜 相变温度 力电耦合边界     

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.     

Effect of electromechanical boundary conditions on the properties of epitaxial ferroelectric thin films

The effects of internal stresses and depolarization fields on the properties of epitaxial ferroelectric perovskite thin films are discussed by employing the dynamic Ginzburg-Landau equation (DGLE). The numerical solution for BaTiO₃ film shows that internal stress and the depolarization field have the most effects on ferroelectric properties such as polarization, Curie temperature and susceptibility. With the increase of the thickness of the film, the polarization of epitaxial ferroelectric thin film is enhanced rapidly under high internal compressively stress. With the thickness exceeding the critical thickness for dislocation formation, the polarization increases slowly and even weakens due to relaxed internal stresses and a weak electrical boundary condition. This indicates that the effects of mechanical and electrical boundary conditions both diminish for ferroelectric thick films. Consequently, our thermodynamic method is a full scale model that can predict the properties of ferroelectric perovskite films in a wide range of film thickness.     

Investigation of the crossover properties for the interaction parameters of a ferroelectric thin film

The crossover feature, from the ferroelectric-dominant phase diagram (FPD) to the paraelectric-dominant phase diagram (PPD), for the interaction parameters of a ferroelectric thin film described by the transverse Ising model have been calculated in detail by the use of the mean-field approximation. The crossover values of the exchange interactions and the transverse fields for a thin film with certain layers are displayed as a curved surface in the three-dimensional parameter space. The numerical results show that for thin films with different numbers of layers there exists a common intersection line for the curved surfaces of the crossover values. Meanwhile the layer-independent equation for the intersection line is obtained for the first time.     

Properties of ferroelectric thin films with a first-order phase transitions

A Green's function technique is used to investigate the properties of ferroelectric thin films with a first-order phase transitions on the basis of the transverse Ising model. Taking into account the four-spin interactions beside the two-spin interactions the dependence of the polarization on film thickness and temperature and the thickness dependence of the Curie temperature become more complicated.     

PHASE TRANSITION PROPERTIES OF A TWO-COMPONENT FINITE MAGNETIC SUPERLATTICE

We study an (l,n) finite superlattice, which consists of two alternative magnetic materials(components) of l and n atomic layers, respectively. Based on the Ising model, we examine the phase transition properties of the magnetic superlattice. By transfer matrix method we derive the equation for Curie temperature of the superlattice. Numerical results are obtained for the dependence of Curie temperature on the thickness and exchange constants of the superlattice.     

Influence of surface and bulk layers on the crossover features for interaction parameters of a ferroelectric thin film

The phase diagram of a ferroelectric thin film is studied by using the usual mean-field approximation. The crossover features, from the ferroelectric-dominant phase diagram to the paraelectric-dominant phase diagram, for the physical parameters of the thin film are discussed. Special attention is devoted to the investigation of surface and bulk layers, and how to influence the crossover values of exchange interactions and transverse fields.     

Ferroelectric phase transition of a finite alternating superlattice

The phase transition properties of ferroelectric supperlattice with finite alternating layers have been investigated by using the transverse Ising model within the mean field approximation. The effects of surface modification are introduced on the assumption that the exchange interaction and transverse field parameters on the top surface are different from those in other layers of the superlattice. The phase diagrams are described in two different ways. The results indicate that the features of the phase diagrams can be greatly modified by changing the transverse Ising model parameters.     

用横场伊辛模型研究应力对铁电薄膜的热力学性质的影响

用横场伊辛模型研究了铁电薄膜的热力学性质.在体系的哈密顿量中引入一个两维的在平面内的应力，并假设应力从基底材料和薄膜材料之间的界面层到薄膜的表面层是呈指数形式衰减的.结果显示：压应力有利于极化，使居里温度向高温区移动，而张应力对极化和居里温度的影响正好相反.扩散长度对铁电薄膜的热力学性质有很大的影响. 关键词： 铁电薄膜 应力 横场伊辛模型     

Epitaxy surface effect on the first-order phase transition properties in a ferroelectric thin film

By modifying the interchange interactions and the transverse fields on the epitaxy surface layer,this paper studies the phase transition properties of an n-layer ferroelectric thin film by the Fermi-type Green’s function technique based on the transverse Ising model with a four-spin interaction.The special attention is given to the effect of the epitaxy surface layer on the first-order phase transition properties in the parameter space constructed by the ratios of the bulk transverse field and the bulk four-spin interaction to the bulk two-spin interaction with the framework of the higher-order decoupling approximation to the Fermi-type Green’s function.The results show that the first-order phase transition properties will be changed significantly due to the modification of interchange interaction and transverse field parameters on the epitaxy surface layer.The dependence of the first-order phase transition properties on the thickness of ferroelectric thin films is also discussed.     

Phase transition in thin epitaxial ferroelectric films as derived from thermal measurements

The temperature dependence of the heat capacity of thin epitaxial films BaTiO₃/MgO is studied by the dynamic 3ω method in the thickness range 50–500 nm. It is revealed that the heat capacity exhibits diffuse anomalies due to phase transitions. The temperature of the ferroelectric phase transition T _C increases with decreasing film thickness. The reasons for the strong diffuseness of the transition and the nonlinear dependence of the transition temperature on the film thickness are discussed.     

Observation of ferroelectricity induced by defect dipoles in the strain-free epitaxial CaTiO3 thin film

CaTiO₃ is a well-known incipient ferroelectric material that does not undergo a ferroelectric phase transition in spite of the intriguing dielectric constant behavior. Especially, unlike a prototypical incipient ferroelectric SrTiO₃, the paraelectric state of CaTiO₃ cannot be easily destroyed by small perturbations, including cation doping and epitaxial strain. We present that a nearly strain-free epitaxial CaTiO₃ film grown at a low oxygen partial pressure exhibits polarization–voltage hysteresis loops and the distinct difference of piezoresponse force microscopy phase signals, implying that a ferroelectric phase is induced. Such results are shown even at room temperature. We suggest that the observed ferroelectric behavior in CaTiO₃ film comes from the defect dipoles composed of vacancies inside the film. Using electron-probe microanalysis and optical absorption spectra measurements, we found that CaTiO₃ film has considerable Ca and O vacancies, forming the localized defect state in electronic structure. This work highlights the importance of vacancies and their clusters, such as defect dipoles, in understanding the electronic properties of perovskite oxide thin films, including ferroelectricity.     

The effects of uniaxial stress distribution on the ferroelectric properties of thin films with first-order phase transition

Based on the Landau theory, the first-order phase transition properties of ferroelectric thin films have been studied by taking into account uniaxial stress distribution effects. The stress is supposed to decrease from interface to surface exponentially according to the experimental results. It is shown that tensile stress decreases the polarization and the Curie temperature while compressive stress increases the polarization and the Curie temperature. A stress-driven phase transition is found at the critical stress. Our prediction is compared with the available experiment results.     

Size-induced appearance of ferroelectricity in thin antiferroelectric films

In the paper we consider size effects on phase transitions and polar properties of thin antiferroelectric films. We extend the phenomenological approach proposed by Kittel for thin films allowing for gradient (correlation) energy and depolarization field energy. Surface piezoelectric effect as well as misfit strain appear due to lattice constants mismatch between the film and its substrate. Direct variational method is used to derive the free energy with renormalized coefficients depending on the film thickness. Obtained free energy expression allows the calculation of phase diagrams and all electro-physical properties by a conventional minimization procedure. Approximate analytical expressions for the paraelectric–antiferroelectric–ferroelectric transition temperature dependences on film thickness, polarization gradient coefficient, and extrapolation lengths were obtained. The thickness dependence of the electric field critical value that causes antiferroelectric–ferroelectric phase transition was calculated. Under favorable conditions the antiferroelectric phase at first transforms into ferroelectric one and then into paraelectric phase with the decrease of the film thickness. Proposed theoretical consideration explains the experimental results obtained in antiferroelectric PbZrO₃ thin films.