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The Electronic Structures and Magnetic Properties of Un-doped In2O3: the First-Principle Calculation

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Abstract

The electronic structures and magnetic properties of native defects in cubic In2O3 are investigated systematically by the LDA + U first-principle calculations based on the density functional theory. It is found that the In2O3 system is a strongly correlated electron system; therefore, the coulomb potential of In-4d and O-2p should be considered. In this paper, the coulomb potential corrections are U In−4d=3 eV and U O−2p=5 eV. The magnetic moments of O interstitial, In vacancy, and In interstitial are 2 u B , 3 u B , and 1 u B , respectively, which are consistent with the analysis of group theory and molecular orbital theory. Moreover, the distributions of these magnetic moments are both local and extended. The magnetic couplings of O interstitials, In vacancies, and In interstitials are ferromagnetic, anti-ferromagnetic, and paramagnetic respectively, which are determined by electronic structures of defects. The formation energy of O interstitial is high, while that of the O Frenkel defect (that is the O interstitial-vacancy) is −4.98 eV. These results could provide the practical understanding to the room-temperature ferromagnetism in un-doped In2O3 system.

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Acknowledgments

This work was supported by the Higher School Science Research Outstanding Youth Fund Project of Ningxia (Grant No. NGY2015049).

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Authors and Affiliations

  1. School of Physics and Electrical Information Engineering, Ningxia University, Yinchuan, Ningxia, 750021, China

    Xue-ling Lin, Zhi-peng Chen, Hua Gao, Feng-chun Pan, Xu-ming Wang & Huan-ming Chen

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  1. Xue-ling Lin
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  2. Zhi-peng Chen
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  3. Hua Gao
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Correspondence to Feng-chun Pan.

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Lin, Xl., Chen, Zp., Gao, H. et al. The Electronic Structures and Magnetic Properties of Un-doped In2O3: the First-Principle Calculation. J Supercond Nov Magn 29, 1533–1537 (2016). https://doi.org/10.1007/s10948-016-3438-x

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  • DOI: https://doi.org/10.1007/s10948-016-3438-x

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