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A theoretical study of the possible variation of d-orbital occupancy while going from the rhombohedral bulk phase to the strain induced tetragonal phase of BiFeO3 thin film has been carried out. A possible existence of an intermediate spin (IS) state, S=3/2 and a low spin (LS) state, S=1/2 in the tetragonal phase has been predicted, thereby clearly establishing the role of strain behind the d-orbital occupancy

Prediction of variation in d-orbital occupancy in strain induced tetragonal phase of BiFeO3 thin film