Presentation Information
[9p-S301-7]Exploration of Stable Structures for Magnéli-based Titanium Oxynitrides Using the Universal Machine Learning Potential PFP
〇Yuta Aoki1 (1.Preferred Computational Chemistry, Inc.)
Keywords:
Machine learning potentials,photocatalyst,oxide electronics
Magnéli-based titanium oxynitrides are compounds obtained when a certain proportion of oxygen atoms in the Magnéli phase of titanium oxides are substituted, resulting in tens of thousands of possible substitution combinations. It is impractical to perform first-principles calculations to screen for stable structures from this vast number of candidate structures. Therefore, in this study, we utilized the universal machine learning potential PFP to accomplish this screening. Additionally, we analyzed what kind of structural features are important for stabilizing the structures.