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Title:
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Electronic and magnetic properties of V-doped anatase TiO2 from first principles.
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Author:
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Du, Xiaosong.; Li, Qunxiang.; Su, Haibin.; Yang, Jinlong.
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Copyright year:
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2006 |
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Abstract:
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We report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase
TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2
(x=6.25% and 12.5%), in good agreement with the poor conductivity of samples, while the standard calculation
within generalized gradient approximation fails. Theoretical results show that V atoms tend to stay close
and result in strong ferromagnetism through superexchange interactions. Oxygen vacancy induced magnetic
polaron could produce long-range ferromagnetic interaction between largely separated magnetic impurities.
The experimentally observed ferromagnetism in V-doped anatase TiO2 at room temperature may originate
from a combination of short-range superexchange coupling and long-range bound magnetic polaron
percolation. |
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Subject:
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DRNTU::Engineering::Materials::Magnetic materials. |
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Type:
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Journal Article |
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Series/ Journal Title:
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Physical review B |
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School:
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School of Materials Science and Engineering |
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Rights:
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© 2006 American Physical Society. This paper was published in Physical Review B and is made available as an electronic reprint (preprint) with permission of American Physical Society. The paper can be found at: [DOI: http://dx.doi.org/10.1103/PhysRevB.74.233201]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. |
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Version:
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Published version |
