Effects of Magnetic Ordering on Hole Polaron Transport in Hematite: The Critical Role of Superexchange Interactions

hybridizations, formation energies, and hopping barriers of hole polarons. Two types of magnetic ordering are contrasted: antiferromagnetic and ferromagnetic. We found that ferromagnetic ordering leads to higher formation energy, smaller diffusion barrier, and isotropic diffusion of the hole polaron due to the weakened superexchange strength. This comparative study provides insights into the interplay between exchange interactions and hole polaron transport and demonstrates the capability for enhancing the transport properties of small hole polarons in magnetic oxide semiconductors through magnetic-field control.