We report the discovery of a geometric pathway for tuning ferroelectric properties through thermally driven reconfiguration between coexisting polar states in Li-substituted NaNbO3. Using first-principles density functional theory calculation and 7Li solid-state nuclear magnetic resonance spectroscopy measurement, we reveal that Li substitution creates two distinct polar configurations whose transformation under annealing enhances the Curie temperature and induces piezoelectric hardening. Our findings establish a geometrically-driven polar state reconfiguration mechanism, providing a general design principle for ferroics whereby macroscopic functional properties can be engineered via lattice geometry.
@article{arxiv.2510.25142,
title = {A Geometric Pathway for Tuning Ferroelectric Properties via Polar State Reconfiguration},
author = {Hao-Cheng Thong and Bo Wu and Fan Hu and Pedro B. Groszewicz and Chen-Bo-Wen Li and Jun Chen and Mao-Hua Zhang and Dragan Damjanovic and Ben Xu and Ke Wang},
journal= {arXiv preprint arXiv:2510.25142},
year = {2025}
}