Machine-learning-accelerated discovery of synthesizable high-temperature altermagnets with giant spin splitting
Abstract
Altermagnets offer a route to spin-polarized electronic states without macroscopic magnetization, because compensated magnetic order can generate momentum-dependent spin splitting through crystal-symmetry-controlled exchange fields. However, experimentally viable altermagnets combining large spin splitting, thermodynamic stability and high magnetic ordering temperatures remain scarce. Here, we develop a machine-learning-accelerated high-throughput framework to explore the tetragonal ABCD compounds. Screening 8640 variants identifies 1347 compensated antiferromagnetic candidates satisfying altermagnetic symmetry. An interpretable XGBoost model trained on first-principles spin-splitting data then isolates 34 low-hull-energy candidates,including four previously reported, with giant non-relativistic spin splittings exceeding 1.5 eV near the Fermi level. Detailed first-principles calculations of the representative RbMnTeO confirm a maximum spin splitting of 1.88 eV with dynamical stability and an estimated N\'eel temperature of 390 K. The giant splitting originates from symmetry-locked Mn-sublattice exchange fields amplified by directional Mn-d/Te-p hybridization. Furthermore, we uncover a profound soft-mode-driven structural transition associated with an interlayer dimensionality crossover in SrMnTeO, yet the unfolded electronic structure demonstrates that the altermagnetic spin splitting remains robust after lattice reconstruction. Hydrostatic pressure provides an additional tuning route, producing non-monotonic modulation of the spin-split Fermi surface governed by local coordination and orbital hybridization. These results establish tetragonal ABCD compounds as a tunable materials platform for stray-field-free spintronic devices and provide a general data-driven strategy for discovering robust giant-splitting altermagnets.
Keywords
Cite
@article{arxiv.2605.27888,
title = {Machine-learning-accelerated discovery of synthesizable high-temperature altermagnets with giant spin splitting},
author = {Yi-Fei Jiang and Jia-Xuan Guo and Zhen Zhang and Xin-Wei Yi and Jing-Yang You},
journal= {arXiv preprint arXiv:2605.27888},
year = {2026}
}
Comments
32 pages,6 figures