A High-Throughput Search for Stable and Magnetically Robust FeXY Monolayers
arXiv:2509.02199
Abstract
We present first principles exploration of 529 FeXY compounds, where and elements are selected from the -block of the periodic table. Out of the entire set, 31 compounds satisfy all criteria for energetic, dynamic, mechanical, and thermal stability. Our analysis reveals several key trends: halide-containing systems exhibit the highest average magnetic moments and the highest magnetic transition temperatures, highlighting their potential for room-temperature spintronic applications. The majority of stable compounds display perpendicular magnetic anisotropy (PMA), with FeSiTe exhibiting the strongest PMA among all candidates. Exchange interactions are found to be governed by a dual mechanism, direct exchange between nearest-neighbor Fe atoms and indirect, -orbital-mediated exchange for second-nearest neighbors and beyond. Notably, four compounds have non-centrosymmetric crystal structures and exhibit finite spiralization constants. Among them, FeAsBr is predicted to host Néel-type skyrmions even at zero external magnetic field, as confirmed by micromagnetic simulations. These findings offer a roadmap for experimental realization of novel 2D ferromagnets with enhanced functionalities.