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Research Update: Plentiful magnetic moments in oxygen deficient SrTiO3
16.P. Ganesh, H. Zhuang, P. R. C. Kent, V. R. Cooper, and H. Xu, “Cluster-expansion and Monte Carlo studies of oxygen vacancy in SrTiO3: Bulk, surfaces and heterostructures” (unpublished).
17.R. Mishra, Y.-M. Kim, J. Salafranca, S. K. Kim, S. H. Chang, A. Bhattacharya, D. D. Fong, S. J. Pennycook, S. T. Pantelides, and A. Y. Borisevich, Nano Lett. 14, 2694 (2014).
18.Y.-M. Kim, J. He, M. D. Biegalski, H. Ambaye, V. Lauter, H. M. Christen, S. T. Pantelides, S. J. Pennycook, S. V. Kalinin, and A. Y. Borisevich, Nat. Mater. 11, 888 (2012).
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Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO3. Hole and electron doping of oxygen deficient SrTiO3 yields various degrees of magnetization as a result of the interaction between localized magnetic moments at the defect sites. Different kinds of Ti atomic orbital hybridization are described as a function of the doping level and defect geometry. We find that magnetism in SrTiO3−δ
is sensitive to the arrangement of neighbouring vacancy sites, charge carrier density, and vacancy-vacancy interaction. Permanent magnetic moments in the absence of vacancy
doping electrons are observed. Our description of the charged clusters of oxygen vacancies widens the previous descriptions of mono- and multi-vacancies and points out the importance of the controlled formation at the atomic level of defects for the realization of transition metal oxide based devices with a desirable magnetic performance.
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