The enigmatic puzzle of the Verwey transition in magnetite Fe3O4 has been unresolved for almost a century. We present an ab initio-based model of the polaron transport combining kinetic Monte Carlo and molecular dynamics calculations to directly describe the coupling of polarons with lattice vibrations. Contrary to the Ihle-Lorentz small-polaron model, we find no significant change in the band structure across the Verwey transition, however, trimeron hopping is observed. The proposed model provides dc-conductivity in agreement with experimental data across the Verwey transition.
@article{arxiv.2604.20642,
title = {Polaron transport and Verwey transition in magnetite},
author = {Nikita Fominykh and Vladimir Stegailov},
journal= {arXiv preprint arXiv:2604.20642},
year = {2026}
}