Interfacial phenomena in nanocapacitors with multifunctional oxides.

The analysis of the structure, chemical stability, electronic and ferroelectric properties of the interfaces between Pt(001) and PbZrTiO3(001) have been performed with ab initio methods. We show that the chemical environment plays a critical role in determining the interfacial reconstruction and charge redistribution at the metal/oxide interfaces. We demonstrate that the difference in interfacial bonds formed at the Pt/PZT interfaces with (TiZr)O2- and PbO-termination of PZT essentially defines the effectiveness of the screening, and ease of polarisation switching in PZT-based capacitors.

Improving the Functional Control of Aged Ferroelectrics Using Insights from Atomistic Modeling.

We provide a fundamental insight into the microscopic mechanisms of the aging processes. Using large-scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO_{3}, we demonstrate that the experimentally observed aging phenomena can be reproduced from intrinsic interactions of defect dipoles related to dopant-vacancy associates, even in the absence of extrinsic effects. We show that variation of the dopant concentration modifies the material's hysteretic response. We identify a universal method to reduce loss and tune the electromechanical properties of inexpensive ceramics for efficient technologies.