The role of 4f-electron on spin reorientation transition of NdFeO3: A first principle study

Magnetic properties and electronic structures of NdFeO3 have been studied by performing accurate first principle calculation based on density functional theory. The 4f-electrons of Nd are explicitly treated as valence electrons. The simulation results of crystal structure and magnetic structure of this compound agree well with the experimental observations. Importantly, our study indicates that the spin reorientation transition of Fe3+ spin sublattice can be ascribed to the exchange interaction between Nd-4f and Fe-3d electrons, which are mediated by O2-2p state in Fe-O plane. As the temperature decreases, the Fe-O and Nd-O bonds become more covalent, and the exchange interactions become stronger.