Abstract
Remanent polarization and coercive field in ferroelectrics are often predicted to be high, yet experimentally observed to be much lower-an inconsistency that hinders the rational design of functional materials and devices. We identify a hidden mechanism underlying this discrepancy: the interaction between polarization domain walls (PDWs) and lattice domain walls (LDWs) that standard models omit. Using κ-Ga2O3 as a representative ferroelectric, we develop a machine-learning potential trained on ab initio molecular-dynamics data to capture realistic polarization switching. Our simulations reveal that PDWs become topologically blocked at 120° LDWs, stabilizing residual domain-wall networks that suppress remanent polarization while enabling rapid, low-field switching by bypassing slow nucleation. The blocking strengthens as lattice domains shrink, offering a new strategy for tuning ferroelectric performance through lattice-domain engineering. The mechanism not only reconciles theoretical with experimental results but also provides a practical approach for improving ferroelectric performance.
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The data that support the findings of this study are available from the corresponding author upon reasonable request.
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The training scripts and codes of DeepMD-kit are available at https://github.com/deepmodeling/deepmd-kit.
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Acknowledgements
This work is supported by the National Key R&D Program of China (2022YFB3605400). Y.Z. is supported by the Postdoctoral Fellowship Program of CPSF (GZB20240720) and Project funded by China Postdoctoral Science Foundation (2024M763182). Z.W. is supported by the National Natural Science Foundation of China (12174380). R.L. acknowledges the National Natural Science Foundation of China (grant no. 22533001).
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Z.W. designed the research; Y.Z. performed all simulations, conducted the analysis and discussion, and prepared the figures with help of W.-H.L. and R. L.; J.-W.L., L.-W.W., and Z.W. established the project direction and supervised Y.Z.’s study; Y.Z., W.-H.L., R. L., J.-W.L., L.-W.W., and Z.W. analyzed the data and wrote the paper.
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Zhu, Y., Liu, WH., Long, R. et al. Origin of suppressed ferroelectricity in κ-Ga2O3: interplay between polarization and lattice domain walls. npj Comput Mater (2026). https://doi.org/10.1038/s41524-026-02022-z
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DOI: https://doi.org/10.1038/s41524-026-02022-z
