Giant ferroelectric polarization and electric reversal of strong spontaneous magnetization in multiferroic Bi2FeMoO6

TL;DR

This paper predicts that the double perovskite Bi2FeMoO6 exhibits giant ferroelectric polarization and strong spontaneous magnetization, with the ability to reversibly switch magnetization via electric fields, making it promising for multifunctional devices.

Contribution

It introduces Bi2FeMoO6 as a new multiferroic material with both strong ferroelectricity and ferrimagnetism, and demonstrates electric control of magnetization.

Findings

Giant ferroelectric polarization of 85 μC/cm²

Strong ferrimagnetism with 2 μB magnetic moment per formula unit

Magnetization reversal achievable through electric field

Abstract

BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized in double perovskite Bi$_2$FeMoO$_6$ with R3 (\#146) space group based on BiFeO$_3$. Our first-principles phonon spectra establishes that this multiferroic R3 phase is stable. Our systematic calculations show that it is a spin-polarized semiconductor with gap reaching to 0.54 eV and has a strong ferroelectric polarization of 85$\mu$C/cm$^2$. This ferroelctricity is comparable with that of BiFeO$_3$, but here obtained is a strong ferrimagnetism with net magnetic moment of 2$\mu_B$ per formula unit and Curie temperature of 650 K. Both ferroelectric polarization and magnetic easy axis are shown to be in pseudocubic [111] orientation. Our further analysis shows that the macroscopic spontaneous magnetization can be deterministically reversed through a three-step path by external electric field. Therefore, we believe that this Bi$_2$FeMoO$_6$ material can be used to design new multifunctional materials and achieve high-performance devices.