Analytical description of domain morphology and phase diagrams of ferroelectric nanoparticles

TL;DR

This paper develops an analytical framework for understanding the domain structures and phase diagrams of ferroelectric nanoparticles, incorporating surface screening effects, and validates the results with finite element modeling.

Contribution

It introduces simple analytical expressions for phase boundaries and domain conditions in ferroelectric nanoparticles, accounting for surface screening effects, and compares them with numerical simulations.

Findings

Polydomain regions emerge at the tricritical point and expand with increased screening length.

Metastable labyrinthine domains exist in nanoparticles with radius 8-10 nm.

Analytical expressions accurately predict phase boundaries and domain structures.

Abstract

Analytical description of domain structure morphology and phase diagrams of ferroelectric nanoparticles is developed in the framework of Landau Ginzburg Devonshire approach. To model realistic conditions of incomplete screening of spontaneous polarization at the particle surface, it was considered covered by an ultra-thin layer of screening charge with finite screening length. The phase diagrams, calculated for spherical Sn2P2S6 nanoparticles in coordinates "temperature vs surface screening length" by finite element modeling, demonstrate the emergence of polydomain region at the tricritical point and its broadening with increasing the screening length for the particle radius over a critical value. Metastable and stable labyrinthine domain structures exist in Sn2P2S6 nanoparticles with radius 8 and 10 nm and more, similarly to the case of CuInP2S6 nanoparticles considered previously. We derived simple analytical expressions for the boundaries between paraelectric, single-domain and poly-domain ferroelectric phases, tricritical point and the necessary condition for the appearance of labyrinthine domains, and demonstrated their high accuracy in comparison with finite element modeling results. Analytical description shows that phase diagrams and domain morphologies, which are qualitatively similar to the ones calculated in this work, can be expected in other ferroelectric nanoparticles covered by the screening charges, being rather different for the ferroelectrics with the first and second order ferroelectric-paraelectric transitions respectively.