Prediction of two-dimensional monolayer C2O2Fe with chiral magnetic and ferroelectric orders.

Abstract

Low-dimensional multiferroics are highly desired for applications and contain exotic physical properties. Here we predict a two-dimensional material, C2O2Fe monolayer, through Fe intercalation in the graphene oxide monolayer. The crystal stable texture, chiral spin order, and ferroelectric polarization of the C2O2Fe monolayer are theoretically studied by considering the electron on-site Coulomb interaction and spin orbit coupling, which also manifests the ferroelectric polarization and reversal barrier at 30% biaxial tensile strain comparable with the other two-dimensional ferroelectric materials, such as GeS and GeSe. Moreover, first-principles calculations show that the polarization flipping is accompanied by spin orientation reversal, when the ferroelectric polarization is upward to the plane, a clockwise chiral antiferromagnetic ground state is obtained, while when the polarization is downward, the monolayer shows the anticlockwise chiral antiferromagnetic structure. In this sense, a strong electrically controlled magnetism exists in the designed C2O2Fe monolayer film.