Multiferroic Decorated Fe2O3 Monolayer Predicted from First Principles

TL;DR

This paper predicts a new 2D multiferroic material, decorated Fe2O3 monolayer, exhibiting coupled ferroelectricity and ferromagnetism that can be controlled by electric field or strain, promising for nanoscale devices.

Contribution

First-principles calculations reveal a robust 2D multiferroic Fe2O3 monolayer with coupled magnetic and electric properties originating from Fe d-orbital effects.

Findings

Fe2O3 monolayer exhibits multiferroic behavior

Ferroelectricity and ferromagnetism originate from Fe d-orbital splitting

Electric field and strain can reversibly control polarization

Abstract

Two-dimensional (2D) multiferroics exhibit cross-control capacity between magnetic and electric responses in reduced spatial domain, making them well suited for next-generation nanoscale devices; however, progress has been slow in developing materials with required characteristic properties. Here we identify by first-principles calculations robust 2D multiferroic behaviors in decorated Fe2O3 monolayer, showcasing N@Fe2O3 as a prototypical case, where ferroelectricity and ferromagnetism stem from the same origin, namely Fe d-orbit splitting induced by the Jahn-Teller distortion and associated crystal field changes. The resulting ferromagnetic and ferroelectric polarization can be effectively reversed and regulated by applied electric field or strain, offering efficient functionality. These findings establish strong materials phenomena and elucidate underlying physics mechanism in a family of truly 2D multiferroics that are highly promising for advanced device applications.