LDA+U study of the electronic and magnetic properties of the Sr₂FeMo_1-xNb_xO₆ compound

Due to the great potential shown by the Sr₂FeMoO₆ compound for applications in spintronic and thermoelectric devices, as well as in solid oxide fuel cells, the interest for modulating its physical properties through total or partial chemical substitutions has increased. In this work, a theoretical study about the electronic and magnetic properties of the Sr₂FeMo_1-xNb_xO₆ (SFMNxO) with x = 0.0, 0.25, 0.5, 0.75, and 1.0 solid solution, was carried out in the Density Functional Theory framework with the LDA and Hubbard (U) correction. Results show that iron dominates the magnetic properties of the SFMNxO; in this scheme, the magnetic moments are aligned ferromagnetically for x < 0.5 and antiferromagnetically for x ≥ 0.5. Additionally, the Mo content in the solid solution is the prepondering factor for achieving a conductor or semiconductor material due to the extra electron it provides.