First-principles study of the ferroelectric Aurivillius phase Bi2WO6

TL;DR

This study uses first-principles calculations to investigate the phase transition mechanisms in Bi2WO6, revealing a reconstructive transition from a high-temperature paraelectric phase to a ferroelectric ground state.

Contribution

It provides detailed insights into the reconstructive ferroelectric transition in Bi2WO6 using first-principles methods, which is unusual within the Aurivillius family.

Findings

High-temperature paraelectric phases exhibit unstable modes.

Condensation of unstable modes leads to lower symmetry structures.

Reconstructive transition from A2/m to P2_1ab phase confirmed.

Abstract

In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first principles calculations of the dielectric and dynamical properties on two possible high-temperature paraelectic structures: the monoclinic phase of A2/m symmetry observed experimentally and the tetragonal phase of I4/mmm symmetry, common to most Aurivillius phase components. Both paraelectric structures exhibits various unstable modes, which after their condensation bring the system toward more stable structures of lower symmetry. The calculations confirms that, starting from the paraelectric A2/m phase at high temperature, the system must undergo a reconstructive transition to reach the P2_1ab ferroelectric ground state.