First-Principles Study of Multiferroic Fe₃O₄ / BaTiO₃ Superlattice

Multiferroic superlattices are good candidates for the study of the interplay between magnetism and ferroelectricity, and are important for multifunctional device applications operating at room temperature. NU-MRSEC researchers have successfully calculated the physical properties of multiferroic superlattices of spinel Fe₃O₄ (as a ferrimagnet), and perovskite SrTiO₃, and BaTiO₃ (as ferroelectric materials) by using first-principles density functional calculations with the highly precise full potential linearized augmented plane wave (FLAPW) method. They have found that the half-metallicity of bulk Fe₃O₄ is destroyed by charge imbalance at the interface, which demonstrates the potential of theory to elucidate these complex phenomena.