English

A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers

Materials Science 2025-09-03 v1

Abstract

We present first principles exploration of 529 Fe3_3XY2_2 compounds, where XX and YY elements are selected from the pp-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 Fe3_3SiTe2_2 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, pp-orbital-mediated exchange for second-nearest neighbors and beyond. Notably, four compounds have non-centrosymmetric crystal structures and exhibit finite spiralization constants. Among them, Fe3_3AsBr2_2 is predicted to host N\'eel-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.

Keywords

Cite

@article{arxiv.2509.02199,
  title  = {A High-Throughput Search for Stable and Magnetically Robust Fe$_3$XY$_2$ Monolayers},
  author = {Soheil Ershadrad and Biplab Sanyal},
  journal= {arXiv preprint arXiv:2509.02199},
  year   = {2025}
}
R2 v1 2026-07-01T05:17:07.741Z