Half-metallic ferromagnetic nature of the double perovskite Pb2FeMoO6 from first-principle calculations

The structural, electronic and magnetic properties of the double perovskite Pb₂FeMoO₆ have been studied by using the first-principle projector augmented wave (PAW) potential within the generalized gradient approximation (GGA) as well as taking into account the on-site Coulomb repulsive interaction (GGA+U). Similar to Sr₂FeMoO₆ and Pb₂FeReO₆, the optimized crystal structure of Pb₂FeMoO₆ is a body-centered tetragonal (BCT) with the lattice constants a=b=5.60 Å and c=7.94 Å. The two axial TM?O distances are slightly larger than the four equatorial TM?O distances, which shows that the Jahn–Teller structural distortion exists in FeO₆ and MoO₆ octahedra. The half-metallic ferromagnetic nature implies a potential application of this new compound in spintronics devices. The Fe³⁺ and Mo⁵⁺ ions are in the states (3d⁵, S=5/2) and (4d¹, S=1/2) with magnetic moments 3.87 and ?0.38μ_B respectively and thus there exists an antiferromagnetic coupling via oxygen between them.