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Half-metallicity in Rh-doped TiO2 from ab initio calculations

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Abstract

First-principles calculations based on density functional theory (DFT) are performed to study the electronic structures and magnetic properties of Rh-doped TiO2 crystals. The hybridization between Rh-4d and O-2p results in Rh becoming ferromagnetic with a magnetic moment of about 1.0 μ B per supercell. The Rh-doped TiO2 system exhibits half-metallic ferromagnetism based both DFT and DFT + U. The strong ferromagnetic couplings between local magnetic moments can be attributed to both the p-d hybridization and double-exchange mechanisms, as well as superexchange interaction. These results suggest an alternative approach to achieve promising dilute magnetic semiconductors by do** non-magnetic transition metals in a TiO2 host.

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Authors and Affiliations

  1. Department of Physics, Zunyi Normal College, Zunyi, 563002, P.R. China

    Z. Y. Tan & Y. C. Yang

  2. School of Physics and Microelectronics, Hunan University, Changsha, 410082, P.R. China

    L. L. Wang

  3. Department of Physics and Mathematics, Hunan Institute of Engineering, **angtan, 411104, P.R. China

    W. Z. **ao

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  1. Z. Y. Tan
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  2. L. L. Wang
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  3. Y. C. Yang
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  4. W. Z. **ao
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Correspondence to W. Z. **ao.

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Tan, Z.Y., Wang, L.L., Yang, Y.C. et al. Half-metallicity in Rh-doped TiO2 from ab initio calculations. Eur. Phys. J. B 85, 138 (2012). https://doi.org/10.1140/epjb/e2012-20848-1

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