Abstract
An orientational order-disorder phase transition in perovskites has been studied by simulation using the FEFF-5 ab initio program. Off-center shifts of the central atoms toward the <100> directions in perovskite systems have been modeled for three different phases: (i) totally disordered, (ii) partially ordered, and (iii) totally ordered structures. XAFS spectra have been simulated as a function of temperature from these modeled structures. The relative Debye-Waller factors extracted from the simulated XAFS spectra have been quantitatively analyzed using the Einstein model and a single-shell approximation.
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