Abstract
XAFS studies of nickel-doped solid solution Ba1–x Sr x TiO3 show that the Ni charge state changes from 4 in SrTiO3 to ~2.5 in BaTiO3 as x is varied. First-principles electronic structure calculations show that nickel creates an impurity band in the forbidden gap of BaTiO3 and SrTiO3. Calculations of the formation energy of the oxygen vacancies explain the difference between the Ni charge states in these compounds by the different formation energies of these vacancies.
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Original Russian Text © A.I. Lebedev, I.A. Sluchinskaya, 2016, published in Izvestiya Rossiiskoi Akademii Nauk, Seriya Fizicheskaya, 2016, Vol. 80, No. 9, pp. 1167–1172.
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Lebedev, A.I., Sluchinskaya, I.A. On the nature of differences in the Ni charge states in barium and strontium titanates. Bull. Russ. Acad. Sci. Phys. 80, 1068–1073 (2016). https://doi.org/10.3103/S1062873816090288
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DOI: https://doi.org/10.3103/S1062873816090288