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     

随机横场与晶场作用混合自旋系统的热力学性质

利用有效场理论和切断近似，在伊辛模型的框架内考虑随机横场与晶场作用的混合自旋1/2 和自旋1系统的热力学性质。重点研究了晶场、横场和随机浓度对混合自旋系统相变的影响 ，研究发现在随机横场条件下，较小的晶场存在并不能改变临界横场阈值；取较大横场值时 在某些随机浓度的范围内出现重入相变现象，而取较小横场值时则没有出现重入相变现象。 给出了有关相图并进行了讨论。 关键词： 混合自旋系统 伊辛模型 热力学性质 随机横场     

横场-伊辛模型中BaTiO3的铁电行为

采用横场-伊辛模型描述了BaTiO3中量子效应对铁电行为可能的贡献.计算显示量子效应可以明显地减少铁电体的自发极化.模型给出的理论结果与BaTiO3的介电及极化实验结果符合较好.     

外加电场对铁电薄膜相变的影响

采用热力学非线性理论,研究了外加电场对立方基底Pb(Zr_0.3Ti_0.7)O₃(PZT)铁电薄膜相变的影响.通过数值计算,得到了"失配应变-外加电场"相图,及外加电场与极化强度的关系.当外加电场达到186 kV/cm时,能使生长在SrTiO₃ 基底上PZT铁电薄膜从单斜r相转变为c相.在实验上,采用扫描探针显微镜通过对PZT薄膜施加不同的极化电场来研究了它的电畴翻转.从得到的压电响应相图可以看出,绝大多数的电畴是清晰可 关键词： 铁电薄膜 相变 扫描探针显微镜 失配应变     

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     

多晶铁电薄膜的相变——应力和晶粒尺寸效应

用掠入射X射线衍射法观察到钛酸铅多晶铁电薄膜表面层与体内的相变温度不同,表面层的结构参数也有异于体内;唯象地把多晶铁电薄膜抽象为一个表面层为细晶粒、低应变层,体内为粗晶粒、高应变层的两层结构,根据应力和晶粒尺寸效应对铁电相变的影响,解释了钛酸铅多晶铁电薄膜的相变特征 关键词：     

具有单轴各向异性场的无规横向伊辛模型(S=1)的临界行为

应用我们提出的对近似和离散路径积分技术相结合的方法,研究了具有单轴各向异性场的无规横场伊辛模型(自旋s=1)的临界行为,并且讨论了单轴各向异性场和横场无规分布对系统相图结构的影响。 关键词：     

纵向横向晶体场中自旋为1的量子伊辛二聚化链的基态

研究纵向横向晶体场中自旋为1的量子伊辛自旋二聚化链的基态,发现模型存在一种隐藏的守恒量.采用Jordan-Wigner变换可将其严格映射到自旋为1/2的横场伊辛模型,得到基态能谱的严格解析表达式,给出最小费米激发能隙、最小空穴激发能隙、横向磁矩、横向统计磁化率、最近邻纵向自旋关联函数及基态相图.结果表明:系统的基态强烈依赖于系统的参数,当晶体场二聚化强度变化时系统会呈现一系列量子相变现象.     

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     

横场-伊辛模型中BaTiO3的铁电行为

采用横场-伊辛模型描述了BaTiO₃中量子效应对铁电行为可能的贡献.计算显示量子效应可以明显地减少铁电体的自发极化.模型给出的理论结果与BaTiO₃的介电及极化实验结果符合较好. 关键词： 铁电性 量子效应 3')" href="#">BaTiO₃     

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.     

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.     

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.     

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.     

Phase transition properties of a cylindrical ferroelectric nanowire

Based on the transverse Ising model (TIM) and using the mean-field theory, we investigate the phase transition properties of a cylindrical ferroelectric nanowire. Two different kinds of phase diagrams are constructed. We discuss systematically the effects of exchange interactions and the transverse field parameters on the phase diagrams. Moreover, the cross-over features of the parameters from the ferroelectric dominant phase diagram to the paraelectric dominant phase diagram are determined for the ferroelectric nanowire. In addition, the polarizations of the surface shell and the core are illustrated in detail by modifying the TIM parameters.     

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.     

Ground-state magnetic properties of the spin-2 transverse Ising model

The ground-state magnetic properties of the spin-2 transverse Ising model with a longitudinal crystal field are studied within the framework of mean-field theory (MFT) and effective-field theory (EFT), respectively. The phase diagrams and magnetization curves are examined in detail. It is found that the system exhibits a tricritical behavior in the ground-state phase diagrams. Some interesting phenomena have been found, especially the first-order phase transition from one ordered phase to the other ordered phase, which is due to the high spin. The spin correlation has important effect on the magnetic properties of the system. We also find that the ground-state phase diagrams of the spin-2 transverse Ising model are very different from those of the spin-3/2 transverse Ising model.     

The possibility of re-entrant phenomena induced by a transverse field in ultra-thin transverse Ising films

The phase diagrams and temperature dependences of magnetizations in ultra-thin transverse Ising thin films are studied by the use of both the effective-field theory with correlations (EFT) and the mean-field theory (MFA). Novel features, such as the possibility of re-entrant phenomena, are obtained for the magnetic properties in such systems with a zero transverse field at the surfaces, when the EFT is applied to them, although such features could not be found from the use of the MFA. When the transverse field at the surfaces takes a finite value, however, the re-entrant phenomena could not be found from the both formulations of the EFT and the MFA. Similar phenomena are then obtained in the phase diagrams by using the MFA and the EFT.     

Compensation point (or points) of nanoscaled transverse Ising thin films: effects of surface dilution

The phase diagram (critical temperature and compensation temperature) and the total magnetizations in a nanoscaled transverse Ising thin film with thickness L and a negative interlayer coupling at the surfaces are investigated by the use of both the effective-field theory with correlations and the mean-field theory. Particular emphasis is given to the effects of the surface and its dilution on them. We have found that, for appropriate values of the system parameters, compensation point (or points) may be obtained in the present system with L?=?5 (or L?=?10).     

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.