A first-principles study on the phase stability and physical properties of a B-site ordered Nd 2 CrFeO 6 double perovskite.

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd 2 CrFeO 6 have been reported. Initially, the ground state of the parent single perovskites NdCrO 3 and NdFeO 3 has been studied to determine the relevant Hubbard U parameter to investigate the properties of Nd 2 CrFeO 6 . The thermodynamic, mechanical, and dynamic stability analyses suggest the possibility of the synthesis of the Nd 2 CrFeO 6 double perovskite at ambient pressure. The compound shows a ferrimagnetic nature with 2 μ B net magnetic moment and the magnetic ordering temperature has been estimated to be ∼265 K. The electronic structure indicates a higher probability of direct photon transition over the indirect transition with a band gap of ∼1.85 eV. Additional effects of Nd (4f) spin and spin-orbit coupling on the band edges have been found to be negligible for this 4f-3d-3d spin system. This first-principles investigation predicts that due to the ferrimagnetic nature and a significantly lower band gap compared to those of its antiferromagnetic parent single perovskites, the B-site ordered Nd 2 CrFeO 6 double perovskite could be a promising material for spintronic and visible-light driven energy applications.