Large Scale Structure Prediction of Near-Stoichiometric Magnesium Oxide Based on a Machine-Learned Interatomic Potential: Novel Crystalline Phases and Oxygen-Vacancy Ordering
Hossein Tahmasbi,
Stefan Goedecker,
S. Alireza Ghasemi
Abstract:Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the near-stoichiometric compositions, in particular on suboxides, i.e., Mg x O 1−x with 0.50 < x < 0.60. Our extensive exploration demonstrates that for bulk stoichiometric compounds, there are several new lowenergy rocksalt-like structures in which Mg atoms are octahedrally six-coordina… Show more
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