| Summary: | Single-atom magnets, the ultimate limit of high-density magnetic storage, have attracted widespread attention over recent decades. However, they are far from being applicable as a storage medium because of their low magnetic stability. In this paper, we describe a strategy to induce huge magnetic anisotropy in “bimetal magnets” on a benzene (Bz) substrate based on the electron filling of d orbitals. Our first-principles calculations reveal that OsX-Bz (X=Fe, Ru, and Os) exhibits high structural stability, large unquenched orbital moments (1.55–1.59μ_{B}), and huge perpendicular magnetic anisotropy energy (MAE) above 54.8 meV. The synergistic effect of two transition metal components toward this huge MAE and preserved orbital moment is discussed in depth, which is mainly attributed to the d-d coupling induced energy level rearrangement. Our work may provide insights into the underlying physical mechanism and bimetal molecule magnet design.
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