Two-dimensional (2D) multiferroic materials with coexisting ferroelasticity (FA) and ferroelectricity (FE) have potential applications in high-density data storage and sonar detectors. Here, based on first-principles calculations, we predict a series of stable 2D FA-FE multiferroic structures, namely, γ-XOOH (X = Al, Ga, and In) monolayers. By analyzing the lattice symmetry and orientation distribution of hydroxyls, we find that XOOH monolayers possess both in-plane ferroelastic and ferroelectric polarization, as well as antiferroelectric ordering caused by the anti-parallel alignment of hydroxyls. Interestingly, the perpendicular reorientation of in-plane FE polarization accompanies 90° ferroelastic switching. Moreover, they show an unusual negative transverse piezoelectric effect originated from the clamped-ion term. The multiferroic properties of the XOOH monolayers provide an excellent platform to study electroelastic effects.

Two-dimensional (2D) multiferroic materials with coexisting ferroelasticity (FA) and ferroelectricity (FE) have potential applications in high-density data storage and sonar detectors. Here, based on first-principles calculations, we predict a series of stable 2D FA-FE multiferroic structures, namely γ-XOOH (X = Al, Ga, and In) monolayers. By analyzing the lattice symmetry and orientational distribution of hydroxyls, we find that XOOH monolayers possess both in-plane ferroelastic and ferroelectric polarization, as well as antiferroelectric ordering caused by the anti-parallel alignment of hydroxyls. Interestingly, the perpendicular reorientation of in-plane FE polarization accompanies 90° ferroelastic switching. Besides, they show an unusual negative transverse piezoelectric effect originated from the clamping-ion term. The multiferroic properties of the XOOH monolayers provide an excellent platform to study electroelastic effects.

We report the prediction of magnetic phase change in HxCrO2 (0 ≤ x ≤ 2) monolayer on the basis of first-principles calculations. As the H adsorption concentration x increases from 0 to 0.75, HxCrO2 monolayer transforms from a ferromagnetic (FM) half-metal to a small-gap FM insulator. When x = 1.00 and 1.25, it behaves as a bipolar antiferromagnetic (AFM) insulator, and eventually becomes an AFM insulator as x increases further up to 2.00. The results suggest that the magnetic properties of CrO2 monolayer can be effectively controlled by hydrogenation, and that HxCrO2 monolayers have the potential for realizing tunable two-dimensional magnetic materials.