@article{Liang2026, 
author = {Xiali Liang and Jian Wang and Wanbiao Hu},
title = {Atomic scale octahedral distortion and enhanced collective polarity underlying large polarization in ferroelectric perovskite oxides},
year = {2026},
journal = {Journal of Materiomics},
volume = {12},
number = {2},
keywords = {BiFeO3, Ferroelectric, Lattice distortion, Chemical doping, STEM},
url = {https://www.sciopen.com/article/10.1016/j.jmat.2025.101159},
doi = {10.1016/j.jmat.2025.101159},
abstract = {Chemical doping represents a crucial and effective approach for controlling electricity and also many other properties, but the underlying mechanisms connecting dopant-induced structural evolutions to emergent functionalities remain incompletely understood. To address this knowledge gap, the atomic-level mechanism of the enhanced electric polarization in a typical perovskite ferroelectric oxide BiFeO3 (BFO) is unveiled. B-site Mn-dopping, with bringing about atomic-level lattice and charge evolutions, clearly accelerates the local lattice distortion i.e. enhanced Fe/Mn displacement and (Fe/Mn)O6 octahedral rotation. This facilitates large-scale polarization orientation alignment to create the enhanced collective polarity while manifesting an overall ferroelectric polarization of up to ~160 μC/cm2. Local lattice distortion also promotes the Jahn-Teller effect because of the increasing proportion in Mn3+ (3d4 configuration) that could instigate symmetry-breaking stretching and bending distortions of (Fe/Mn)O6 octahedra with showing improved magnetic moments. Our findings uncover the ferroelectricity-enhanced origination and offer a new paradigm for principally designing ferroelectric functions.}
}