Controlling the magnetic anisotropy of RumIrn (m + n = 3) clusters using the MgO(001) substrate

文献情報

出版日 2022-12-01

DOI 10.1039/D2CP03760B

インパクトファクター 3.676

著者

Qing Diao, Chengwei Yang, Honglei Liu, Hongxia Yan, Guixian Ge, Xiaodong Yang, Jueming Yang

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要旨

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 RumIrn clusters (RumIrn@MgO(m + n = 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 dxy and dx2−y2 states. The MAE of free Ir3 is −8.18 meV with the easy magnetization direction parallel to the x-axis, while the MAE of supported Ir3 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 dyz and dx2−y2 states near the Fermi level of Ir3 atoms. Moreover, Ir3@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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Controlling the magnetic anisotropy of RumIrn (m + n = 3) clusters using the MgO(001) substrate

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