Magnetoelectric response of multiferroic BiFeO3 and related materials

TL;DR

This paper introduces a first-principles computational method to evaluate the magnetoelectric response in multiferroic materials, specifically applied to BiFeO3 and related compounds, revealing insights into their coupling mechanisms.

Contribution

The study develops a novel first-principles scheme for calculating magnetoelectric responses and applies it to BiFeO3, identifying conditions for large responses and strategies for enhancement.

Findings

BiFeO3 exhibits a large linear magnetoelectric response under certain conditions.

The atomistic origin of magnetoelectric coupling is elucidated.

Strategies to enhance magnetoelectric effects are proposed.

Abstract

We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain relevant conditions -- i.e., in absence of incommensurate spin modulation, as in BFO thin films and some BFO-based solid solutions -- these materials display a large linear magnetoelectric response. Our calculations reveal the atomistic origin of the coupling and allow us to identify the most promising strategies to enhance it.