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First-principles molecular dynamics simulations of stoichiometric La9.33(SiO4)6O2 were performed to investigate a physical origin on the unusual anisotropic distributions of columnar oxygen ions (O4) reported experimentally. Based on the mechanisms… Click to show full abstract
First-principles molecular dynamics simulations of stoichiometric La9.33(SiO4)6O2 were performed to investigate a physical origin on the unusual anisotropic distributions of columnar oxygen ions (O4) reported experimentally. Based on the mechanisms proposed previously, effects of O4 vacancy and interstitial oxygen ion were considered. It was found that interstitial oxygen ions close to the O4 column can induce unusual anisotropic displacements of O4 ions over several adjacent oxygen sites. Although the O4 vacancy also promotes more thermal motion of O4 ions, as compared to those in the perfect crystal, thermal motion of O4 in the presence of O4 vacancy was not large enough to understand the experimentally observed one.
Journal Title: Journal of Physical Chemistry C
Year Published: 2017
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