Electronic and magnetic properties of double-impurities-doped TiO 2 (rutile): First-principles calculations

P. Murugan, R. V. Belosludov, H. Mizuseki, T. Nishimatsu, T. Fukumura, M. Kawasaki, Y. Kawazoe

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10 Citations (Scopus)


The electronic and magnetic properties of double-impurities-doped TiO2 (rutile) are explored using first-principles calculations within the generalized gradient approximation to examine their potential use as spintronic system. Calculations are performed on all possible sets of double impurities (M1 and M2) from M1 =Cr, Mn, Fe, Co, and Ni, and M2 =Mo, W, and Re. The results show the overlapping of the highest occupied impurity states with the bottom of the conduction band of the host system and the half-metallic nature in Fe- and W-doped TiO2, making them suitable as spintronic systems. These impurities preferentially substitute adjacent Ti sites and form a stable magnetic complex with oxygen atoms.

Original languageEnglish
Article number08M105
JournalJournal of Applied Physics
Issue number8
Publication statusPublished - 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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