Engineering and Technology

Dynamics of lattice disorder in perovskite materials, polarization nanoclusters and ferroelectric domain wall structures

J. Očenášek, J. Minár, et al.

This research unveils an intriguing connection between classic ferroelectricity and lattice disorder in perovskite materials, conducted by Jan Očenášek, Ján Minár, and Jorge Alcalá. Through advanced simulations, the authors reveal the fascinating roles of cation hopping and polarization nanoclusters in shaping domain wall structures, all while exploring the potential control of lattice disorder via shear strain.

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Abstract

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

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