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An experimental and theoretical study of Ni impurity centers in Ba0.8Sr0.2TiO3

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Abstract

The local environment and the charge state of a nickel impurity in cubic Ba0.8Sr0.2TiO3 are studied by XAFS spectroscopy. According to the XANES data, the mean Ni charge state is ~2.5+. An analysis of the EXAFS spectra and their comparison with the results of first-principle calculations of the defect geometry suggest that Ni2+ ions are in a high-spin state at the B sites of the perovskite structure and the difference of charges of Ni2+ and Ti4+ is mainly compensated by distant oxygen vacancies. In addition, a considerable amount of nickel in the sample is in a second phase BaNiO3 − δ. The measurements of the lattice parameter show a decrease in the unit cell volume upon doping, which can indicate the existence of a small amount of Ni4+ ions at the B site.

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Authors and Affiliations

  1. Moscow State University, Moscow, 119991, Russia

    I. A. Sluchinskaya & A. I. Lebedev

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  1. I. A. Sluchinskaya
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  2. A. I. Lebedev
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Correspondence to I. A. Sluchinskaya.

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Original Russian Text © I.A. Sluchinskaya, A.I. Lebedev, 2017, published in Fizika Tverdogo Tela, 2017, Vol. 59, No. 8, pp. 1490–1497.

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Sluchinskaya, I.A., Lebedev, A.I. An experimental and theoretical study of Ni impurity centers in Ba0.8Sr0.2TiO3 . Phys. Solid State 59, 1512–1519 (2017). https://doi.org/10.1134/S106378341708025X

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