Abstract

The density of states (DOS) and the magnetic moments of PrFeO3 and NdFeO3 have been studied by first principles full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) has been used. The calculated structural parameters are consistent with the experimental results. Total and partial DOS have been computed using the WIEN2k code. The strong hybridization of the O-2p, Fe-3d and Pr/Nd-4f states around the Fermi level reveals that these compounds are metallic. The effective magnetic moment of PrFeO3 is found to be 4.81 µB while for NdFeO3 it is 5.95 µB. It is found that the origin of magnetism in these compounds is double-exchange-interaction between Fe-3d states via O-2p states (Fe-O-Fe).

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