Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study |
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| Authors: | Yuri A. Mastrikov Denis Gryaznov Maksim N. Sokolov Guntars Zvejnieks Anatoli I. Popov Roberts I. Eglitis Eugene A. Kotomin Maxim V. Ananyev |
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| Affiliation: | 1.Institute of Solid State physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia; (D.G.); (M.N.S.); (G.Z.); (A.I.P.); (R.I.E.); (E.A.K.);2.Max Planck Institute for Solid State Research, Heisenbergstraße. 1, D-70569 Stuttgart, Germany;3.Federal State Research and Design Institute of Rare Metal Industry (Giredmet JSC), Electrodnaya Street 2, 111524 Moscow, Russia; |
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| Abstract: | The atomic structure of antiphase boundaries in Sr-doped lanthanum scandate (La1−xSrxScO3−δ) perovskite, promising as the proton conductor, was modelled by means of DFT method. Two structural types of interfaces formed by structural octahedral coupling were constructed: edge- and face-shared. The energetic stability of these two interfaces was investigated. The mechanisms of oxygen vacancy formation and migration in both types of interfaces were modelled. It was shown that both interfaces are structurally stable and facilitate oxygen ionic migration. Oxygen vacancy formation energy in interfaces is lower than that in the regular structure, which favours the oxygen vacancy segregation within such interfaces. The calculated energy profile suggests that both types of interfaces are advantageous for oxygen ion migration in the material. |
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| Keywords: | La1− xSrxScO3− δ , lanthanum scandate, perovskite, antiphase boundaries, oxygen vacancy, oxygen transport, DFT |
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