Hardness, isomer shifts and chemical bond properties of rare earth orthoferrites

The chemical bond parameters of the rare earth iron orthoferrites were calculated using the chemical bond dielectric theory of complex structural crystals. The environment factor defined by electron polarizabilities and covalency was employed to calculate Mossbauer isomer shift of REFeO3. The calculated isomer shift of YFeO3 was in agreement with its measurement value. The hardness of YFeO3 was predicted, which is also in agreement with the experimental value.

► The calculated isomer shift of YFeO3 was in agreement with its measurement value.
► The hardness of YFeO3 was predicted, which is also in agreement with the experimental value.
► The tendencies of hardness of REFeO3 changing along the rare earth elements sequence are monotone increasing.