Electric-Field-Induced Paths in Multiferroic BiFeO3 from Atomistic Simulations

Properties of BiFeO3 under an electric field are simulated using an ab initio-based approach. Complex paths and anomalous phenomena occur, depending on the direction of the field. Examples of such phenomena are the rotations of the polarization and of the axis about which the oxygen octahedra tilt; isostructural transitions; disappearance and reappearance of the tilting of the oxygen octahedra; and reentrance into specific crystallographic classes. The magnetic order parameter is not always perpendicular to the polarization, especially when the tilting of the oxygen octahedra disappears. The governing rule'' is that the magnetic order parameter remains orthogonal to the axis about which the oxygen octahedra tilt.