This paper analyzes how the ferroelectric properties of cubic-like BiFeO3 nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our findings unveil multiple multidomain configurations and illustrate how the different order parameters evolve towards the surface. Interestingly, for neutral terminations, a non-rhombohedral phase of BiFeO3 with a stripe-like polarization arrangement was stabilized. We evaluate the polarization, oxygen octahedra rotation, and volume variation for all the configurations obtained, taking advantage of the atomic-scale details provided by the methods used in this study.
@article{arxiv.2501.00680,
title = {BiFeO$_3$ nanoparticles at low-temperature using atomistic simulations -- surface charge distribution and terminations},
author = {Mauro A. P. Goncalves and Monica Graf and Marek Pasciak and Jiri Hlinka},
journal= {arXiv preprint arXiv:2501.00680},
year = {2025}
}