Scale effects and the formation of polarization vortices in tetragonal ferroelectrics

TL;DR

This study models how size, surface energy, and electrical boundary conditions influence the formation of polarization vortices in tetragonal ferroelectric nanowires, revealing conditions under which single vortices are energetically favored.

Contribution

It provides a phase-field simulation analysis of polarization patterns in ferroelectric nanowires, highlighting the effects of scale and boundary conditions on vortex formation.

Findings

Single vortices are favored in nanowires less than 30nm wide under open-circuit conditions.

Short-circuit conditions promote monodomain formation.

Surface energy above 4N/m leads to complex domain patterns or loss of ferroelectricity.

Abstract

Vortices consisting of $90^\circ$ quadrant domains are rarely observed in ferroelectrics. Although experiments show polarization flux closures with stripe domains, it is as yet unclear why pure single vortices are not commonly observed. Here we model and explore the energy of polarization patterns with vortex and stripe domains, formed on the square cross-section of a barium titanate nanowire. Using phase-field simulations, we calculate the associated energy of polarization patterns as a function of nanowire width. Further, we demonstrate the effects of surface energy and electrical boundary conditions on equilibrium polarization patterns. The minimum energy equilibrium polarization pattern for each combination of surface energy and nanowire width is mapped for both open-circuit and short-circuit boundary conditions. The results indicate a narrow range of conditions where single vortices are energetically favorable: nanowire widths less than about 30nm, open-circuit boundary condition, and surface energy of less than 4N/m. Short-circuit boundary conditions tend to favor the formation of a monodomain, while surface energy greater than 4N/m can lead to the formation of complex domain patterns or loss of ferroelectricity. The length scale at which a polarization vortex is energetically favorable is smaller than the typical size of nanoparticle in recent experimental studies. The present work provides insight into the effects of scaling, surface energy and electrical boundary conditions on the formation of polarization patterns.