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

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dc.creatorDu, Xiaosong
dc.creatorLi, Qunxiang
dc.creatorSu, Haibin
dc.creatorYang, Jinlong
dc.date2006-12-08
dc.date.accessioned2026-07-07T07:35:52Z
dc.date.available2026-07-07T07:35:52Z
dc.descriptionWe 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.
dc.description12 pages and 4 figures (to be appeared in PRB as a brief report)
dc.identifierhttps://arxiv.org/abs/cond-mat/0612206
dc.identifierhttp://arxiv.org/abs/cond-mat/0612206
dc.identifierPHYSICAL REVIEW B 74, 233201 (2006)
dc.identifierdoi:10.1103/PhysRevB.74.233201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/120241
dc.subjectMaterials Science
dc.titleElectronic and magnetic properties of V-doped anatase TiO$_{2}$ from first principles
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