Large perpendicular magnetic anisotropy energy (MAE) and flexible regulation of the magnitude and direction of MAE have great potential for application in information storage devices. Here, utilizing first-principles calculations, we investigated the magnetic properties of free and MgO(001) supported RuIr clusters (RuIr@MgO( + = 3)). The results indicate that the MAE of mixed clusters increases with the number of Ir atoms due to Ir having a strong coupling between the non-degenerate d and d states. The MAE of free Ir is -8.18 meV with the easy magnetization direction parallel to the -axis, while the MAE of supported Ir on the MgO substrate increases by a factor of 2.6, and the easy magnetization axis of the structure is shifted to a direction perpendicular to the substrate surface. This change in MAE is due to the significant enhancement in the coupling between the non-degenerate d and d states near the Fermi level of Ir atoms. Moreover, Ir@MgO possesses high thermodynamic stability. These results give a new method for manipulating MAE and the direction of easy magnetization, which has great potential for application in magnetic nanodevices.
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