2003/06/15 by W. T. Geng, Geng, W. T., K. S. Kim +1
Materials Science · Physics and Astronomy · #Copper-based nanomaterials and applications #FOS: Physical sciences #Magnetic and transport properties of perovskites and related materials #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0306390
4 pages, 3 figures; submitted to PRB on February 17, 2003
arxiv created 2003/06/15 · openalex publication_date 2003/06/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO2 rutile. Our ab initio density-functional theory investigations show that the substitutional Co ions incorporated into TiO2 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)O2 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.