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Electronic and magnetic properties of V-doped anatase TiO2 from first principles

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Electronic and magnetic properties of V-doped anatase TiO2 from first principles

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dc.contributor.author Du, Xiaosong
dc.contributor.author Li, Qunxiang
dc.contributor.author Su, Haibin
dc.contributor.author Yang, Jinlong
dc.date.accessioned 2011-07-19T05:59:54Z
dc.date.available 2011-07-19T05:59:54Z
dc.date.copyright 2006
dc.date.issued 2011-07-19
dc.identifier.citation Du, X., Li, Q., Su, H. & Yang, J. (2006). Electronic and magnetic properties of V-doped anatase TiO2 from first principles. Physical Review B, 74.
dc.identifier.uri http://hdl.handle.net/10220/6924
dc.description.abstract 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.
dc.format.extent 4 p.
dc.language.iso en
dc.relation.ispartofseries Physical review B
dc.rights © 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.
dc.subject DRNTU::Engineering::Materials::Magnetic materials.
dc.title Electronic and magnetic properties of V-doped anatase TiO2 from first principles
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1103/PhysRevB.74.233201
dc.description.version Published version

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