DOI: 10.1039/d6tc01135g ISSN: 2050-7526

Force-resolved identification of dynamically active local environments in ferroelectric BaTiO 3

Junais Habeeb Mokkath

ML-enabled atomistic simulations show ferroelectric activity in BaTiO 3 is spatially heterogeneous, dominated by a small subset of dynamically active Ti sites. Recurrence-weighted force descriptors offer interpretable measures of local instability.

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