DOI: 10.1039/d6tc01135g ISSN: 2050-7526
Force-resolved identification of dynamically active local environments in ferroelectric BaTiO 3
Junais Habeeb MokkathML-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.