Hydrogen s-electrons as the origin of crystal magnetism beyond spin-orbit coupling

Magnetism has long been attributed to localized d, f, and even p electrons with strong correlations, whereas s electrons exemplified by hydrogen are reactive and tend to have their spins quenched, making s-electron-derived magnetism and long-range ordered magnetic crystals seem unattainable. Here we report a low-Z ferromagnetic crystal H13@(BN)12 using first-principles calculations, where thirteen hydrogen atoms are encapsulated within a (BN)12 cage and magnetism originates from the 1s electron of the central hydrogen atom. The crystal remains stable under ambient pressure owing to chemical precompression. Notably, the central hydrogen atom retains a magnetic moment of 1 μB, with long-range magnetic order established through multicenter bonding within the H13 aggregate and the intercell B-B network, while the zero orbital angular momentum of s electrons renders spin-orbit coupling (SOC) negligible as expected. Electronic structure analyses reveal that the large cavity and central negative electrostatic potential of the (BN)12 cage localize the hydrogen 1s electron, preventing spin quenching. Interestingly, under 16 GPa compression, the system transforms into a nonmagnetic metallic state driven by delocalized electrons of the central hydrogen atom. This study opens a pathway for constructing s-electron-driven magnetic materials and lays the foundation for developing low-energy consumption magnetic devices without SOC.

Source: arXiv:2606.17902v1 - http://arxiv.org/abs/2606.17902v1 PDF: https://arxiv.org/pdf/2606.17902v1 Original Link: http://arxiv.org/abs/2606.17902v1