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Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA + U Calculations

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Abstract

The magnetism and the electronic structures of vacancy defects in rutile TiO2 crystals are calculated by using the first-principles projector augmented wave pseudopotential way. O single vacancy does not show magnetism. But, O divacancy has a magnetic moment of about 2.0 μ B each divacancy, which is primarily attributed to the Ti 3d states and the hybridization between the O 2p states and Ti 3d states. The origin of magnetism with Ti vacancy or divacancy is primarily attributed to the O 2p states. The mutual compensation mechanism in the Ti15 O 31 system causes a magnetic moment drop to 1.2 μ B/supercell.

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Acknowledgments

This work was financially supported by the Natural Science Foundation of Guizhou Province, China (grant no. KY [2015] 449).

Author Contributions

D.X. Li performed the research concept and design, analyzed and interpreted the data, wrote the article, and approved the final article. R.Q. Li performed the collection and assembly of the data, analyzed and interpreted the data, and wrote the article. Y. Chen critically revised the article and analyzed and interpreted the data. J. Yang critically revised the article. X.T. Guo analyzed and interpreted the data.

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Authors and Affiliations

  1. College of Mathematics and Physics, Anshun University, Anshun, 561000, China

    D. X. Li, R. Q. Li, Y. Chen & X. T. Guo

  2. Key Laboratory of Nuclear Analysis Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, 100049, China

    J. Yang

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  1. D. X. Li
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  2. R. Q. Li
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Correspondence to D. X. Li.

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Li, D.X., Li, R.Q., Chen, Y. et al. Electronic Structures and Magnetism of Rutile TiO2 with Vacancy Defects from First Principles: GGA + U Calculations. J Supercond Nov Magn 30, 243–249 (2017). https://doi.org/10.1007/s10948-016-3700-2

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  • DOI: https://doi.org/10.1007/s10948-016-3700-2

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