Liu Jianyi, Chen Weijin, Wang Biao, Zheng Yue
State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China.
Micro & Nano Physics and Mechanics Research Laboratory, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China.
Materials (Basel). 2014 Sep 12;7(9):6502-6568. doi: 10.3390/ma7096502.
This review covers methods and recent developments of the theoretical study of domain structures in ultrathin ferroelectric films. The review begins with an introduction to some basic concepts and theories (e.g., polarization and its modern theory, ferroelectric phase transition, domain formation, and finite size effects, ) that are relevant to the study of domain structures in ultrathin ferroelectric films. Basic techniques and recent progress of a variety of important approaches for domain structure simulation, including first-principles calculation, molecular dynamics, Monte Carlo simulation, effective Hamiltonian approach and phase field modeling, as well as multiscale simulation are then elaborated. For each approach, its important features and relative merits over other approaches for modeling domain structures in ultrathin ferroelectric films are discussed. Finally, we review recent theoretical studies on some important issues of domain structures in ultrathin ferroelectric films, with an emphasis on the effects of interfacial electrostatics, boundary conditions and external loads.
本综述涵盖了超薄铁电薄膜中畴结构理论研究的方法和最新进展。综述首先介绍了一些与超薄铁电薄膜中畴结构研究相关的基本概念和理论（例如，极化及其现代理论、铁电相变、畴的形成和有限尺寸效应）。然后阐述了畴结构模拟的各种重要方法的基本技术和最新进展，包括第一性原理计算、分子动力学、蒙特卡罗模拟、有效哈密顿量方法和相场建模，以及多尺度模拟。对于每种方法，都讨论了其重要特征以及相对于其他用于模拟超薄铁电薄膜中畴结构的方法的相对优点。最后，我们综述了关于超薄铁电薄膜中畴结构一些重要问题的近期理论研究，重点是界面静电、边界条件和外部载荷的影响。
