Local Ordering, Distortion, and Redox Activity in (La0.75Sr0.25)(Mn0.25Fe0.25Co0.25Al0.25)O3 Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides
Boyuan Xu,
Jiyun Park,
Dawei Zhang
et al.
Abstract:Mixing multiple cations
can result in a significant configurational
entropy, offer a new compositional space with vast tunability, and
introduce new computational challenges. For applications such as the
two-step solar thermochemical hydrogen (STCH) generation techniques,
we demonstrate that using density functional theory (DFT) combined
with Metropolis Monte Carlo method (DFT-MC) can efficiently sample
the possible cation configurations in compositionally complex perovskite
oxide (CCPO) materials, with (La0.7… Show more
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