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Electronic, magnetic and dielectric properties of multiferroic MnTiO3

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Abstract

The ground-state structural, electronic, magnetic, optical and dielectric properties of MnTiO3 are calculated using density functional theory within the generalized gradient approximation. The structure parameters obtained agree well with experimental results. The electronic structure results show that the G-type antiferromagnetic phase of LN-type MnTiO3 has an indirect band gap of 0.85 eV. The calculated local magnetic moment of Mn ion is 4.19 μB. The calculated Born effective charges (BECs, denoted by tensor Z*) show that the Z* of Ti and O atoms are significantly and anomalously large. Interestingly, ferroelectric spontaneous polarization of large magnitude is predicted to be along [111] direction with a magnitude of 87.95–105.22 μC/cm2. B-site Ti ions in 3 d0 state dominate ferroelectric polarization of multiferroic MnTiO3, whereas A-site Mn ions having partially filled 3 d5 orbitals are considered to contribute to its antiferromagnetic properties. Furthermore, it is predicted that multiferroic MnTiO3 shows good dielectric and optical properties.

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Acknowledgments

This work was supported by the Hong Kong Polytechnic University (Project: A-PK26) and the National Science Foundation of China (No. 10902029).

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Authors and Affiliations

  1. Department of Physics and Electronic Information Science, Hengyang Normal University, Hengyang, 421008, People’s Republic of China

    Xiaohui Deng

  2. Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China

    Wei Lu

  3. College of Materials Science and Engineering, Tongji University, Shanghai, 201804, People’s Republic of China

    Hai Wang

  4. Department of Applied Physics, The Hong Kong Polytechnic University, Hong Kong, People’s Republic of China

    Haitao Huang & Jiyan Dai

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  1. Xiaohui Deng
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Correspondence to Wei Lu.

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Deng, X., Lu, W., Wang, H. et al. Electronic, magnetic and dielectric properties of multiferroic MnTiO3. Journal of Materials Research 27, 1421–1429 (2012). https://doi.org/10.1557/jmr.2012.101

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