Nanostructure Ferroelectric Perovskites: Domain Wall Collective Motion Modeling and Classical Molecular Dynamics Simulation

Abstract

Ferroelectric and ferroelastic properties are strongly determined by the motion of domain walls. At nanometric scales new properties emerge and it is necessary a deep understanding of the domain walls dynamics. The goal of this project is to study elastic, dielectric and ferroelectric response of perovskite materials using classical molecular dynamic simulation and collective motion models. The atomistic simulation allows one to establish the relation between microscopic structure and macroscopic response. Atomistic simulations will be used to understand how different factors such as shape, size, substrates, defects, dopants, stress, external electric field and pressure affect the response of these materials. Collective models provide a simplified description of domain walls motion. These models can be treated analytically, providing useful relationships to analyze the microscopic structure and its dynamics from macroscopic observables. The aim of both theoretical approaches is to provide a correct understanding of the physics of domain walls which can be used in domain engineering to enhance the performance of existing devices and to find new applications.