Data associated with In-depth Investigation of Conduction Mechanism on Defect-induced Proton-conducting Electrolytes BaHfO3

Data used to produce the figures in the paper"In-depth Investigation of Conduction Mechanism on Defect-induced Proton-conducting Electrolytes BaHfO3". The oxygen vacancy formation free energy was calculated using the ground-state free energy with electronic entropy contributions, while defect energies and migration barriers were computed at the zero-smearing limit of ground-state energies.