Octahedral-field-informed machine learning for accelerated discovery of two-dimensional magnets with perpendicular magnetic anisotropy
Phys. Rev. Applied 26, 034023 – Published 10 September, 2026
DOI: https://doi.org/10.1103/tx71-z9x1
Abstract
Magnetic anisotropy is a fundamental prerequisite for stabilizing long-range order in two-dimensional (2D) magnets, yet its evaluation via first-principles methods is computationally prohibitive for large-scale material discovery. Here, an octahedral-field-informed machine learning framework is reported, specifically designed to identify 2D magnets with perpendicular magnetic anisotropy (PMA). By incorporating crystal-field-informed descriptors, this model transcends traditional composition-based heuristics, achieving an 89% classification accuracy while accelerating the discovery process by 6 orders of magnitude. High-throughput screening of over 10 000 candidates reveals 15 novel PMA materials, with identified as a prominent candidate. Specifically, axial elongation along the out-of-plane direction by Ba cations modulates the -orbital splitting, resulting in a giant magnetic anisotropy energy of 5.65 meV per V atom. This work provides an interpretable framework for rapid discovery of 2D PMA magnets and highlights how physics-informed descriptors enable rational design of low-dimensional magnetic materials.