Ferromagnetism and Magnetic Anisotropy Induced in Rare-Earth (La, Ce, Pr, Nd, Pm, and Sm)-Doping 2D Sn Monolayers

Abstract

This work delves into the electronic and magnetic properties of rare-earth (RE) element doping 12.50% on stanene monolayers using density functional theory (DFT) with diverse functionals (PBE, PBE+U, and HSE06). Stability was confirmed through formation energy, binding energy, and phonon dispersion calculations. The PBE+U scheme induces a transition from metallic to half-metallic behavior in the doped systems. Conversely, the HSE06 functional transforms all structures from half-metallic to semiconducting, showcasing the dramatic impact of chosen functionals on the band gap. Specific RE dopants exhibit varying ground states, with some favoring ferromagnetism (FM) and others favoring antiferromagnetism (AFM). The FM states boast Curie temperatures exceeding room temperature making them ideal candidates for spin filters in future spintronic devices. Additionally, RE-doped systems exhibiting significant MAE, such as Pr, Nd, Pm, and Sm-doped, hold great potential for applications in spin transport devices and high-density magnetic storage materials. Our analysis on the formation of MA clusters in the RE-doped stanene monolayers reveals their significant influence on the exchange interactions, leading to enhanced magnetic stability and increased Curie temperatures. These findings pave the way for utilizing RE-doped stanene monolayers in next-generation spintronics applications.