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Magnetic Anisotropy of Small Irn Clusters (n = 2–5)

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Abstract

We employ a noncollinear implementation of density functional theory (DFT) including spin–orbit coupling (SOC) interaction to calculate the magnetic properties of Irn (n = 2–5) clusters. The impact of the magnetic anisotropy on the geometric structures and magnetic properties has been analyzed. SOC leads to formation of large orbital moment and a mixing of different spin states, but does not affect the relative stability of different structural isomers for a given cluster. In order to measure the SOC effect, we further define the spin–orbit energy (Eso) and compute the exact values. Magnetic anisotropy energies (MAEs) obtained from DFT calculations are further supported by the results of torque approach. We find that MAEs of Ir2 and Ir3 in ground state configurations are 40.6 and 28.5 meV respectively, while the MAE decreases to 9 meV for Ir4. For Ir5, MAE for its ground state structure increases to 38.3 meV.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (11574040, 11574223, 11304030), the Natural Science Foundation of Jiangsu Province (BK20150303) and the Fundamental Research Funds for the Central Universities of China (No. DUT15RC(3)099). We thank Prof. H. K. Yuan for helpful discussion on SOC calculations.

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian, 116024, China

    Xiaoqing Liang, Xue Wu, Yan Su & Jijun Zhao

  2. School of Ocean Science and Technology, Dalian University of Technology, Panjin Campus, Panjin, 124221, China

    Xiaoming Huang

  3. College of Physics, Optoelectronics and Energy, Soochow University, Suzhou, Jiangsu, 215006, China

    Jun Hu

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  1. Xiaoqing Liang
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  2. Xue Wu
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  3. Xiaoming Huang
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  4. Yan Su
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  5. Jun Hu
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  6. Jijun Zhao
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Correspondence to Yan Su or Jun Hu.

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Liang, X., Wu, X., Huang, X. et al. Magnetic Anisotropy of Small Irn Clusters (n = 2–5). J Clust Sci 27, 935–946 (2016). https://doi.org/10.1007/s10876-016-0981-3

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