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Investigation on structural, electronic, and magnetic properties of Mn-doped Ga12N12 clusters

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Abstract

The structural, electronic, and magnetic properties of Ga12N12 cluster doped with monodoped and bidoped Mn atoms have been investigated based on the density functional theory. Substitutional, exohedral, and endohedral configurations are considered. The substitutional doping is found to be most favorable for monodoped clusters, while the bidoped clusters prefer the exohedral isomers. For all the isomer, the magnetic moment is mainly derived from 3d orbitals of Mn atom. The exohedral and endohedral bidoped Ga12N12 clusters all favor antiferromagnetic state.

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Acknowledgements

This work is supported by the National Natural Science Foundation of China (Grant No. 61102024), the Fundamental Research Funds for the Central Universities (Grant No. 2012RC0401), and the Open Project Program of State Key Laboratory on Integrated Optoelectronics (Grant No. 2011KFB010).

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Authors and Affiliations

  1. State Key Laboratory of Information Photonics and Optical Communications, Ministry of Education, Beijing University of Posts and Telecommunications, P.O. Box 72, Xitucheng Road No. 10, Beijing, 100876, China

    Pengfei Lu, Chengjie Wu, Yiluan Li, Zhongyuan Yu & Huawei Cao

  2. State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Chinese Academy of Sciences, Shanghai, 200050, China

    Shumin Wang

  3. Photonics Laboratory, Department of Microtechnology and Nanoscience, Chalmers University of Technology, 41296, Göteborg, Sweden

    Shumin Wang

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  1. Pengfei Lu
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  2. Chengjie Wu
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  3. Yiluan Li
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  4. Zhongyuan Yu
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  5. Huawei Cao
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Correspondence to Pengfei Lu.

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Lu, P., Wu, C., Li, Y. et al. Investigation on structural, electronic, and magnetic properties of Mn-doped Ga12N12 clusters. J Mater Sci 48, 8552–8558 (2013). https://doi.org/10.1007/s10853-013-7674-1

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  • DOI: https://doi.org/10.1007/s10853-013-7674-1

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