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

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

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,...

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Bibliographic Details
Main Authors: Du, Xiaosong, Li, Qunxiang, Su, Haibin, Yang, Jinlong
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2011
Subjects:
DRNTU::Engineering::Materials::Magnetic materials
Online Access:https://hdl.handle.net/10356/92048
http://hdl.handle.net/10220/6924
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Institution: Nanyang Technological University
Language: English
Description
Summary: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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