Unusual polarization patterns in flat epitaxial ferroelectric nanoparticles

TL;DR

This paper investigates unusual polarization patterns in epitaxial ferroelectric nanoislands using ab-initio methods, revealing novel behaviors driven by strain and anisotropy, which inform future nanostructure design.

Contribution

It provides the first ab-initio analysis of polarization patterns in epitaxial ferroelectric nanoislands, highlighting the effects of misfit strain and anisotropy energy.

Findings

Discovery of novel polarization patterns influenced by strain and anisotropy.

Insights into the design of ferroelectric nanostructures with tailored responses.

Clarification of polarization behaviors at nanoscales in epitaxial ferroelectric islands.

Abstract

Interest in epitaxial ferroelectric nanoislands was growing rapidly in recent years driven by their potential for devices, especially ultradense memories. Recent advances in the "bottom- up" (self-assembly) nanometer scale techniques have opened up the opportunities of fabricating high-quality epitaxial ferroelectric nanoislands with extremely small thickness and lateral size on the order of 1 nm and 20 nm, respectively. On the other hand, recent emergence of powerful probes, such as piezoresponse force microscopy (PFM), has enabled imaging of a local domain structure with sub-10 nm resolution. In spite of those developments, a clear understanding of the polarization patterns in epitaxial ferroelectric nanoislands is lacking, and some important characteristics, like a critical lateral size for ferroelectricity, are not yet established. Here, we perform ab-initio studies of non-electroded epitaxial Pb(Zr0.5Ti0.5)O3 and BaTiO3 nanoislands and show the existence of novel polarization patterns driven by the misfit strains and/or anisotropy energy. The results allow interpretation of the data and design of the ferroelectric nanostructures with tailored response to external field.