Tuning the magnetic anisotropy and topological phase with electronic correlation in single-layer H−FeBr2

Abstract

Electronic correlation can strongly influence the electronic properties of two-dimensional (2D) materials with open d- or f-orbitals. Herein, by taking single-layer (SL) H-FeBr$_2$ as a representative of the SL H-FeX$_2$ (X=Cl, Br, I) family, we investigated the electronic correlation effects in the magnetic anisotropy and electronic topology of such a system based on first-principles calculations with DFT+\textit{U} approach. Our result is that the magnetic anisotropy energy (MAE) of SL H-FeBr$_2$ shows a non-monotonic evolution behaviour with increasing electronic correlation strength, which is mainly due to the competition between different element-resolved MAEs of Fe and Br. Further investigations show that the evolution of element-resolved MAE arises from the variation of the spin-orbital coupling (SOC) interaction between different orbitals in each atom. Moreover, tuning the strength of the electronic correlation can drive the occurrence of band inversions, causing the system to undergoes multiple topological phase transitions, resulting in a quantum anomalous valley Hall (QAVH) effect. These exotic properties are universal for the SL H-FeX$_2$ (X = Cl, Br, I) family. Our work sheds light on the role of electronic correlation effects in tuning magnetic and electronic structures in the SL H-FeX$_2$ (X = Cl, Br, I) family, which could guide advances in the development of new spintronics and valleytronics devices based on these materials.