Structural, electronic, and magnetic properties of a ferromegnetic semiconductor: Co-doped TiO$_2$ rutile

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dc.creatorGeng, W. T.
dc.creatorKim, K. S.
dc.date2003-06-15
dc.date.accessioned2026-07-07T02:51:50Z
dc.date.available2026-07-07T02:51:50Z
dc.descriptionRoom-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and then the neighboring interstitial sites become energetically favorable for Co to reside. This suggests that a Co-doped rutile containing only substitutional Co is not an appropriate reference bulk system in derterming the local environment of Co in polycrystalline (Ti,Co)O$_2$ rutile. We also find that the interstitial Co is in the low spin state and destroys the spin-polarization of the surrounding substitutional Co, hence reduces the average magnetic moment of impurity atoms.
dc.description4 pages, 3 figures; submitted to PRB on February 17, 2003
dc.identifierhttps://arxiv.org/abs/cond-mat/0306390
dc.identifierhttp://arxiv.org/abs/cond-mat/0306390
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/21619
dc.subjectMaterials Science
dc.titleStructural, electronic, and magnetic properties of a ferromegnetic semiconductor: Co-doped TiO$_2$ rutile
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