Non-reciprocal neutral ferroelectric domain walls in BiFeO3

TL;DR

This study investigates non-reciprocal domain wall pairs in BiFeO3, revealing their unique polarization, tilt profiles, and formation of zigzag walls, which are energetically favorable in pure insulating crystals and films.

Contribution

It provides the first ab-initio-based analysis of non-reciprocal R180 domain walls in BiFeO3, highlighting their structural differences and energetic stability.

Findings

Parallel walls exhibit different polarization and tilt profiles.

Zigzag walls and triangular domains are energetically favorable.

Non-reciprocal domain walls are lowest energy configurations.

Abstract

This paper analyzes a peculiar phenomenon of non-reciprocal domain wall pairs and illustrate the implications in ab-initio-based atomistic computational experiments with (112)-oriented planar R180 domain walls within the canonical multiferroic ferroelectric crystal of BiFeO3. Results show that parallel walls on the opposite sides of a given domain within a simply twinned lamellar domain structure can have considerably different polarization and oxygen octahedra tilt profiles, different thickness and energy densities. The spontaneous formation of zigzag walls and triangular domains suggests that these domain walls are actually the lowest energy planar R180 walls in pure insulating BiFeO3 crystals and films.