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We report a first-principles study on the geometric, electronic and magneticproperties 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 strongferromagnetism through superexchange interactions. Oxygen vacancy inducedmagnetic polaron could produce long-range ferromagnetic interaction betweenlargely separated magnetic impurities. The experimentally observedferromagnetism in V-doped anatase TiO$_{2}$ at room temperature may originatefrom a combination of short-range superexchange coupling and long-range boundmagnetic polaron percolation.Comment: 12 pages and 4 figures (to be appeared in PRB as a brief report

physical review. b, condensed matter and materials physics

Electronic and magnetic properties of V-doped anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>from first principles

Electronic and magnetic properties of V-doped anataseTiO2from first principles