This research paper investigates the relationship between classic ferroelectricity and lattice disorder in perovskite materials. Using molecular dynamics (MD) and density functional theory (DFT) simulations, the authors demonstrate a correlation between cation hopping, the formation of polarization nanoclusters, and domain wall structures. The study reveals the impact of lattice disorder on domain wall structures at finite temperatures, the development of hierarchical morphotropic phase boundary (MPB) nanostructures under pressure, and the potential for manipulating lattice disorder through shear strain.
Publisher
npj Computational Materials
Published On
Jul 03, 2023
Authors
Jan Očenášek, Ján Minár, Jorge Alcalá
Tags
ferroelectricity
lattice disorder
perovskite materials
molecular dynamics
density functional theory
domain wall structures
polarization nanoclusters
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