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.     

Study of Phase Transition Properties in Epitaxial Ferroelectric Film

Based on the transverse Ising model and using decoupling approximation to the Fermi-type Green's function, we study the phase transition properties of the epitaxial ferroelectric film with one substrate. A general recursive equation of the ferroelectric thin film with two n-layer materials is obtained, which enables us to study the phase transition properties for any number layers forepitaxial ferroelectric thin film. With the help of this equation, we analyze the effect of the exchange interaction and the transverse field in the phase diagram, the influence to the polarizations and Curie temperature numerically. The results show that epitaxial ferroelectric film are able to induce a strong increase or decrease of Curie temperature to different exchange interactions and transverse fields within the epitaxial film layers. The theoreticalresults are in reasonable accordance with experimental data of different ferroelectric thin film.     

Two curie points in Rochelle salt and other ferroelectric or ferromagnetic substances

A simple model for Rochelle salt or other ferroelectric and ferromagnetic substances is presented. It yields a ferroelectric (ferromagnetic) phase with two phase transitions to paraelectric (paramagnetic) states. The dependence on the parameter of the theory is discussed in molecular field approximation.     

Theoretical investigation of the electronic structure of a ferroelectric SbSI cluster at a phase transition

This paper presents the theoretical investigation of energy levels of valence bands (VB) and core levels (CL) of the ferroelectric SbSl single crystals in antiferroelectric and ferroelectric phases. Since the best approximation for the deep VB levels is a calculation by the Hartree-Fock method, the molecular model of a SbSI crystal was used for calculations. This model of the crystal was also used for calculations of the total density of states. It was found that the VB and CL of this ferroelectric semiconductor are sensitive to the small lattice distortion at the phase transition, and that an average of the total density of states, when all atoms participate in oscillations of all normal modes, are more similar to the experimental X-ray photoelectron spectra (XPS). The experimental splitting of CL obtained by XPS was compared with the theoretically calculated one by two different methods. The cluster model calculations showed that the splitting of the CL in SbSI might be caused by photoelectron emission from the atoms, which have different valence state, at the surface.     

Microscopic simulation of the polarization switching at ferroelectric first-order phase transitions

Simulations of the kinetics of polarization switching at first-order ferroelectric phase transitions are carried out within the framework of Ishibashi dipole lattice model. We consider the influence of the dipole–dipole interaction between polar units on the polarization switching taking into account the existence of metastable states. We also examine the size effect on the switching kinetics. We calculate hysteresis loops and switching rates in the systems in which the continuum approximation is not valid. We show that in the case of hundreds of polar units our equations give the known analytical expressions for the switching rate.     

BiFeO3中各离子在铁电相变中作用本质的第一性原理研究

采用基于密度泛函理论的广义梯度近似方法和赝势平面波法,对多铁材料BiFeO₃的铁电反铁磁相和可能的高温顺电相的电子结构进行了第一性原理研究.计算验证了BiFeO₃基态为G型反铁磁有序,Fe离子的理论磁矩与实验值相符.铁电相变发生后,Bi-6s态和6p态发生了电荷转移,Bi-6s电子的作用更加明显.Born有效电荷的研究表明铁电畸变主要表现为Bi原子的位移,并且电极化强度计算值很好地符合薄膜实验结果.部分态密度的计算表明Bi-6p态的成键轨道与反键轨道间的能量劈裂 关键词： 第一性原理 铁电性 铁电畸变 反铁磁性     

用Weiss分子场理论对有外电场时铁电体系相变特征的研究

Weiss分子场理论(WMFT)对晶体中顺磁-铁磁和顺电-铁电相变特征的定量描述是相当成功的. 由于是平均场理论,又可作为初步分析结构无序体系和复杂组分体系相变行为的理论依据. 但是迄今为止,并没有对有外场时WMFT的相变特征进行详细研究. 而对铁电体系,仅仅对分子取向为两个状态时WMFT的相变特征进行了研究. 另外,虽然铁磁与铁电体系的WMFT描述极为相似,但是由于两种体系中微观磁化和极化的单元不同,导致相应的数学描述与结果也有所不同. 本文首先对外电场中分子取向包含任意状态的铁电体系的WMFT相变特征, 包括自发极化、内能和比热以及静态极化率随温度变化进行严格推导, 然后对相变特征随外电场的演变进行了研究.结果表明: 1)无外场时,体系发生二级顺电-铁电相变,且随状态数的增加,相变温度减小, 这是与铁磁体系不同的地方,同时单分子的平均极化强度减小,而内能、比热和极化率增大; 2)外场的存在,使得体系原有的二级相变转化为弥散相变,且外场越强,弥散温区越大. 上述结果对深入研究铁电体系的相变,特别是弥散相变无疑是有益的.     

Orientational states of C60 molecule in crystals

Local symmetry of orientational states of the C₆₀ molecule in crystals has been investigated. It was shown that the various orientational phase transitions in different crystals are related to different orientational orbits. The model of orientational phase transitions based on a sequence of orientational states with different symmetry properties has been suggested. We have found that both the local symmetry of C₆₀ molecule and the symmetry of its internal vibrations become higher after a reduction of crystal spatial symmetry at the phase transition. This effect is fairly common and can be observed in the orientational order-disorder phase transitions with wave vectors at the Brillouin zone boundary. Feasible manifestations of the predicted effect in various experiments are discussed. Zh. éksp. Teor. Fiz. 113, 1081–1093 (March 1998)     

Dynamic properties of phase diagram in cylindrical ferroelectric nanotubes

The dynamic properties of phase diagrams in cylindrical ferroelectric nanotubes were investigated by utilizing the effective-field theory with correlations. Three different structure mechanisms are discussed by performing three different interaction functions. Effects of structure factors of the ferroelectric nanotubes are shown in phase diagrams. A linear relation between the crossover value of transverse field in inner-layer of nanotube and the exchange interaction are revealed. Moreover, for the first time, the phase transition characteristics are shown both in 2-D and 3-D phase diagrams by comparing the variations of the ferroelectric region and the morphology vividly. In comparison, results of the usual mean-field approximation are also presented in some phase diagrams, it suggest that the differential operator technique with correlations reduces some extent of the ferroelectric features of the ferroelectric nanotube.     

Gauge theory of ferroelectric magnetoelastic interaction in an antiferroelectric antiferromagnet: Effect of dislocations on the orientational phase transitions

Equations of motion for gauge fields were derived by the variational method and the dispersion relations for coupled ferroelectric magnetoelastic waves in the presence of dislocation fields were found. An increase in the energy gap due to interaction with dislocations, in comparison with a pure ferroelectric magnetoelastic gap, is observed near orientational phase transition.     

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     

Equilibrium states and quasi-static magnetization switching of a multilayer structure

The equilibrium orientations of magnetic moments that correspond to various values and directions of the biasing field are found in a set of magnetic films with cubic crystalline anisotropy and uniaxial induced anisotropy. The films are coupled by exchange interaction of the antiferromagnetic type. Field intervals are established where noncollinear and bistability states causing orientational phase transitions and hysteresis exist. Ninety degree magnetization switching (per switching cycle) of the magnetic moments of the films, as well as an orientational phase transition of bifurcation character, is discovered. Hysteresis loops for 180° in-plane magnetization switching are constructed.     

Phase behaviors in binary mixture of diblock copolymers confined between two parallel walls

The phase behaviors in binary mixture of diblock copolymers confined between two parallel walls are investigated by using cell dynamics simulation of the time-dependent Ginzburg-Landau theory. The morphological dependence of the wall-block interaction and the distance between walls (confinement degree) has been systematically studied, and the effect of repulsive interactions between different monomers is also discussed. It is interesting that multiple novel morphological transitions are observed by changing these factors, and various multilayered sandwich structures are formed in the mixture. Furthermore, the parametric dependence and physical reasons for the microdomain growth and orientational order transitions are discussed. From the simulation, we find that much richer morphologies can form in binary mixture of diblock copolymers than those in pure diblock copolymer. Our results provide an insight into the phase behaviors under parallel walls confinement and may provide guidance for experimentalists. This model system can also give a simple way to realize orientational order transition in soft materials through confinement.     

Orientational coupling amplification in ferroelectric nematic colloids

We investigated the physical properties of low concentration ferroelectric nematic colloids, using calorimetry, optical methods, infrared spectroscopy, and capacitance studies. The resulting homogeneous colloids possess a significantly amplified nematic orientational coupling. We find that the nematic orientation coupling increases by approximately 10% for particle concentrations of 0.2%. A manifestation of the increased orientational order is that the clearing temperature of a nematic colloid increases by up to 40 degrees C compared to the pure liquid crystal host. A theoretical model is proposed in which the ferroelectric particles induce local dipoles whose effective interaction is proportional to the square of the orientational order parameter.     

Vibrational properties and phase transitions in II-VI materials: lattice dynamics, ab initio studies and inelastic neutron scattering measurements

Inelastic neutron scattering measurements were carried out to determine the phonon density of states of ZnSe and interpreted with lattice dynamical computations (ab initio as well as a potential model). Calculations are also reported for other II-VI compounds, ZnTe and ZnS. Vibrational (phonon spectra and Grüneisen parameters), and thermal (negative thermal expansion and non-Debye specific heat) properties have been calculated and found to be in good agreement with available experimental data. This model has been further employed to study the pressure-induced solid-solid phase transitions exhibited by these compounds and the results have been compared with experimental data. Total energy calculations for zincblende and SC16 phases of ZnSe were carried out employing the pseudopotential approach under the local density approximation (LDA) as well as the generalized gradient approximation (GGA). The density functional perturbation theory is applied to study the vibrational properties of the zincblende and SC16 phases of ZnSe. An investigation of the pressure dependence of the phonon frequencies shows that the existence of the (experimentally undetected) SC16 phase as a thermodynamically stable high pressure phase is impeded due to dynamical instabilities. A detailed investigation of the polarization of phonons of different energies for the various phases of these compounds indicates that in the case of the zincblende phase the low energy modes are librational, while in the rocksalt phase the low energy modes are bending modes. Further, in ZnTe the low energy bending modes display a larger amplitude of bending than that in ZnSe and ZnS.     

Switching time dispersion and retention of bistable states in Langmuir-Blodgett ferroelectric films

Polarization switching and retention of each of the two polarized states in Langmuir—Blodgett (LB) ferroelectric films are studied using nonlinear dielectric spectroscopy. It is found that polarized states can be preserved for a long time, but the polarization dynamics in 10–40-nm-thick LB films is characterized by a considerable switching-time dispersion. In addition, ferroelectric LB films exhibit clearly manifested asymmetry of switching to states with opposite directions of polarization. To explain the experimental results, a polarization-switching model is proposed that takes into account the energy of interaction of a ferroelectric polymer with boundary surfaces. The effect of inhomogeneity of the LB film structure on the ferroelectric switching dynamics is also discussed.     

加压下ZnO结构相变和电子结构的第一性原理计算

基于密度泛函(DFT)理论的第一性原理,计算半导体ZnO纤锌矿结构和岩盐矿结构状态方程及其在高压下的相变,分析加压下体相ZnO的晶格常数、电子态密度和带隙随压力的变化关系,并将计算结果与文献中的理论和实验数据进行比较.验证在计算金属氧化物时,应用局域密度(LDA)近似计算出的相变压力普遍偏高,采用广义梯度(GGA)近似得到的结果与实验符合较好.     

Anisotropic compressible Ising model for quasi-one-dimensional hydrogen-bonded ferroelectrics

A compressible pseudo-spin Ising model hamiltonian is used to calculate the pressure-temperature phase diagram of quasi-one-dimensional hydrogen-bonded ferroelectric crystals such as CsD₂PO₄. We assume strong effective interactions, which are treated exactly, along chains, and weak volume dependent interactions, which are treated in the mean field approximation, between chains. In agreement with the experimental findings, the phase diagram exhibits a triple point and transition lines between ferroelectric, antiferroelectric, and paraelectric phases. However, the results suggest that the Ising model may be too simple to account for the detailed form of the phase diagram of CsD₂PO₄.     

Relaxation contribution to shear moduli of the low-temperature phase of solid C60

The relaxation contribution of the molecular reorientation in an elastic field of an acoustic wave to the effective shear moduli is calculated in the framework of the phenomenological two-level model of orientational states in the low-temperature phase of solid C₆₀. The polarity of the rotation axis of C₆₀ molecules and the possible existence of orientational domains in the structure of the low-temperature phase are taken into consideration. The estimates obtained are compared with the available experimental data.