Electronic, magnetic and universality properties of room-temperature antiferromagnet Fe2O3 monolayer

The previously reported X2O3 (X=V, Cr, Mn, Ta) monolayers crystallize in a honeycomb-kagome (HK) structure and are found primarily to be ferromagnetic Chern insulators with remarkable quantum anomalous Hall (QAH) properties. However, in this study, it was found that the HK Fe2O3 monolayer exhibits antiferromagnetic semiconducting properties suitable for advanced spintronics applications. Through first-principle calculations based on density functional theory (DFT) calculations, we show that the Fe2O3 monolayer has good energetic, mechanical, and dynamic stability. We further evaluate the magnetic anisotropy energies (MAE) of the Fe2O3 monolayer and find that it prefers the out-of-plane easy axis magnetization direction with a sizable MAE value of 248.75 μeV per Fe atom. Moreover, by performing Monte Carlo (MC) simulations based on the 2D classical anisotropic Heisenberg model, we predict a Néel temperature of 631.7(5) K for the Fe2O3 monolayer. We demonstrate that the Fe2O3 monolayer belongs to the 2D Ising-like universality class based on the estimated critical exponent ratios of magnetic susceptibility, magnetization, and the exponent of the correlation length. Our findings demonstrate that the Fe2O3 monolayer can be a suitable candidate for future antiferromagnetic spintronic device applications, especially in ultra-high data processing and storage, due to the coexistence of AFM and semiconducting properties.