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Ni- and Cu-doping effects on formation and migration energies of oxygen vacancies in Ba0.5Sr0.5Fe1−x (Cu/Ni) xO3−δ perovskites: a DFT + U study

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Abstract

The bulk oxygen vacancy formation, migration energy and surface migration energy of BSFCu and BSFNi are calculated in this article. Two important factors affecting the formation and migration energies: the vacancy concentration and Cu/Ni doping are studied. With Cu/Ni doping, the oxygen vacancy formation energy decreases [Evac (BSF \(>\) BSCF \(>\) BSFNi \(>\) BSFCu)]. The activation energies of BSFNi and BSFCu are lower than those of BSF and BSCF cathodes. Therefore, Cu/Ni-doped BSF shows the enhancement of electrochemical activity. We also calculated the surface migration energies of (011) Ba0.5Sr0.5Fe0.75Cu.0.25O3−δ for δ = 0.125, 0.25 and (001) Ba0.5Sr0.5Fe0.75(Cu/Ni)0.25O3−δ for δ = 0.125, which for (011) BSFCu are higher than the bulk value but for (001) BSFCu and BSFNi are lower than the bulk value due to geometry considerations.

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Notes

  1. Note:  EOvac (with two vacancies) equation is the sum of the formation energies of the two vacancies. To readily compare between the formation energies of δ = 0.125 and 0.25, we calculated the average formation energy per vacancy (Esum/2).

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Acknowledgements

The authors would like to thank Research Council of the Tarbiat Modares University for financial supports.

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Authors and Affiliations

  1. Department of Physics, Faculty of Basic Science, Tarbiat Modares University, P.O.Box: 14115-111, Tehran, Islamic Republic of Iran

    Tayebeh Roohandeh & Esmaiel Saievar-Iranizad

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  1. Tayebeh Roohandeh
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  2. Esmaiel Saievar-Iranizad
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Correspondence to Esmaiel Saievar-Iranizad.

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Roohandeh, T., Saievar-Iranizad, E. Ni- and Cu-doping effects on formation and migration energies of oxygen vacancies in Ba0.5Sr0.5Fe1−x (Cu/Ni) xO3−δ perovskites: a DFT + U study. Appl. Phys. A 125, 552 (2019). https://doi.org/10.1007/s00339-019-2842-z

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