Abstract
One-dimensional (1D) single-atom magnetic chains have emerged on van der Waals (vdW) substrates [1] and within confined carbon nanotubes [2], offering a new platform for low-dimensional magnetism. Using high-throughput first-principles calculations, we screened four stoichiometries and ten structural prototypes combining 3d–5d transition metals with halogens and chalcogens [3,4]. Dozens of chains show greater thermodynamic stability than their two-dimensional counterparts. Magnetic analyses reveal diverse orders, such as ferromagnetic, antiferromagnetic (Néel- and AABB-type), altermagnetic, and compensated antiferromagnetic. Strain and substrate coupling studies further demonstrate tunable magnetism and stable ferromagnetic chains on superconducting vdW substrates [3], providing theoretical guidance for experimental realization. Additionally, high-throughput screening of over 1,500 single-atomic oxide monolayers identified 95 thermodynamically stable and 42 van der Waals–bonded structures under specific stoichiometries. These monolayers exhibit coexisting magnetism, electric polarization, and ferroelasticity within a single atomic layer. Notably, at least three predicted oxides have been experimentally realized via subtractive fabrication inside an electron microscope [5].
[1] Lu, S. et. al., Nature Communications, 2023, 14: 2465.
[2] Lee, Y. et. al., J. Am. Chem. Soc., 2025, 147(30): 26776–26785.
[3] Zong, C. et. al., arXiv:2507.10370 (2025).
[4] Guo, D. et. al., Phys. Rev. B, 2025, 112: L041404.
[5] Gao, M. Guo, D., et. al., submitted (2025)
Anyone interested is welcome to attend.