Modeling interfaces of fluorite-structure compounds using slab charge distribution

Automated generation of reasonable atomic-level interface models, for example, at a grain boundary, is often difficult task. The modeling algorithm elementary substances based on charge densities slab surfaces by Hinuma et al. [AIP Advances 11, 115020 (2021)] was applied to obtain Σ3 (111)/(111ˉ) and Σ5 (310)/(31ˉ0) models fluorite structure compounds reported in the ICSD database. found only one type in-plane rigid-body translation (RBT) former. In contrast, there were diverse interfaces with various RBTs latter; RBT each compound identified also testing set RBTs, given algorithm, from other compounds. can therefore be used, although caveats, as complementary tool estimate atom configuration