Electronic and magnetic properties of V-doped anatase TiO$_{2}$ from first principles

Details Electronic and magnetic properties of V-doped anatase TiO$_{2}$ from first principles Electronic and magnetic properties of V-doped anatase TiO$_{2}$ from first principles

2006-12-08

arxiv.org/abs/cond-mat/0612206v1

PHYSICAL REVIEW B 74, 233201 (2006)

Physics

Condensed Matter

Materials Science

12 pages and 4 figures (to be appeared in PRB as a brief report)

Scientific paper

10.1103/PhysRevB.74.233201

We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (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 TiO$_{2}$ at room temperature may originate from a combination of short-range superexchange coupling and long-range bound magnetic polaron percolation.

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