LAUSR

Abstract In the present study, the electronic and multiferroic i.e. coexisting ferroelectric and ferromagnetic features of metal-doped ( P b T i O 3 ) m ∕ ( B a T i O 3 ) n ferroelectric superlattices are investigated using first-principles calculations. The generalized gradient approximation is implemented in the numerical computations. Our results are verified with less than 1% error compared to the experimental and theoretical works. Taking into account intrinsic vacancy defect, the density of states and electron charge density along the [001] axis are computed. Our findings report that the strong hybridization between T i − 3 d and O − 2 p contributes to the ferromagnetic order. In addition, we found out that substituting T i with 3 d transition metals ( F e , C o and N i ) as well as F e impurity leads to ferromagnetic configuration with the maximum magnetic moment. Our theoretical calculations provide physical insights into the design of multiferroic features in conventional ferroelectrics.