The enigmatic puzzle of the Verwey transition in magnetite ${\mathrm{Fe}}_3{\mathrm{O}}_4$ 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-Lorenz 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.

Close

PrevNext

View figure in article

• Electrical conductivity
• Electronic structure
• Hopping transport
• Metal-insulator transition
• Polarons
• Ab initio molecular dynamics
• Density functional calculations