Theoretical Methods of Domain Structures in Ultrathin Ferroelectric Films: A Review.

Jianyi Liu,Weijin Chen,Biao Wang,Yue Zheng

doi:10.3390/ma7096502

Abstract

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, etc.) 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.

Highlights

Ferroelectrics are a certain family of materials possessing spontaneous polarization in a definite range of temperature, which can be reversed, in particular, by the application of an external electric field [1,2]
Computer-based simulation and calculation and methods have been rapidly developed to produce very detailed information relevant to ferroelectric domain structures, which enables us to trace realistic domain structures in ultrathin ferroelectric films (UFFs) corresponding to various conditions and promotes breakthroughs in some important issues together with thermodynamic analytic approach
The effects of interfacial electrostatics, boundary conditions and external loads on domain structures in UFFs have been intensively investigated during the past years, with the discovery of abundant novel and controllable properties related to the domain structures

Summary

Introduction

Ferroelectrics are a certain family of materials possessing spontaneous polarization in a definite range of temperature, which can be reversed, in particular, by the application of an external electric field [1,2]. Considerable attention has been devoted to issues of ferroelectric domain structures, for the very practical reason that most of the important applications of ferroelectric materials (e.g., memories, sensors and actuators) are determined to a great extent by the stability and evolution of the domain structures. For UFFs systems, novel fundamental issues arise, e.g., how thin an UFF can be made before the ferroelectricity vanishes due to the intrinsic size effects, and how behaviors of domain structure and related properties such as transport property depend on thickness. Understanding the acting mechanisms of different factors and finding out the regularities that control the stability and evolution of domain structures are essential for academic research of UFFs and promising technological applications

Methods

Results

Conclusion