Magnetic transitions of hydrogenated H x CrO2 (x = 0–2) monolayer from a ferromagnetic half-metal to antiferromagnetic insulator

Abstract

Abstract Two-dimensional (2D) transition metal oxide monolayers are currently attracting great interest in materials research due to their versatility and tunable electronic and magnetic properties. In this study, we report the prediction of magnetic phase changes in H x CrO2 (0 ⩽ x ⩽ 2) monolayer on the basis of first-principles calculations. As the H adsorption concentration x increases from 0 to 0.75, H x CrO2 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 H x CrO2 monolayers have the potential for realizing tunable 2D magnetic materials. Our results provide a comprehensive understanding of the hydrogenated 2D transition metal CrO2 and provide a research method that can be used as a reference for the hydrogenation of other similar 2D materials.