First-principles studies of dilute magnetic ferroelectrics

Using first-principles density functional calculations, we have investigated the magnetic properties of dilute magnetic ferroelectrics (DMF), where a nominally non-magnetic ferroelectric host is doped with a small concentration of magnetic impurities. We find that DMFs may exhibit simultaneous electrical and magnetic polarization, consistent with recent experimental observations. A possible mechanism for magnetoelectric coupling was explored, and it was found that through a strong spin-lattice coupling, electric field induced switching of magnetization may be possible. Thus, DMFs may provide a route to achieving a single phase, room temperature multiferroic with strong magnetoelectric coupling.