Electronic structures and magnetism of transition metal doped BiAlO3: An ab initio study

We theoretically investigated the electronic structures and magnetic properties of transition-metal (Cr, Mn and Fe) doped BiAlO3 based on the first-principle calculations. We found that the manganese ions can make the ferroelectric material ferromagnetic while the insulating feature is preserved. The ferromagnetic coupling is further confirmed by applying a DFT+U method and explained in terms of the super-exchange mechanism between two Mn ions. Other transition metals (Cr and Fe) cannot induce ferromagnetism.