Abstract
Moderate Al3+ doping in Ruddlesden−Popper type Sr3LaFe3O10−δ leads to complete reconfiguration of the electronic sublattice. While oxygen vacancies, Fe4+, and substitutional cations all exhibit energetic affinity for the equatorial perovskite-like planes, the atomistic computer simulations showed that Coulombic repulsion between the point defects and local lattice deformations near Al3+ result in hole displacement out of these layers when the content of vacant anion sites and/or aluminum is significant. The Al3+ cations tend to form relatively stable aluminum−oxygen tetrahedra, which are energetically favorable for the central perovskite layers and distort neighboring polyhedra formed by iron. These effects and partial hole localization in the apical iron−oxygen polyhedra adjacent to Al3+ were confirmed by Mössbauer spectroscopy analysis of Sr3LaFe3−xAlxO10−δ (x = 0.3−0.6, δ = 0−1).
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