Experimental and theoretical studies on induced ferromagnetism of new (1 − x)Na(0.5)Bi(0.5)TiO(3) + xBaFeO(3−δ) solid solution

New solid solution of Na(0.5)Bi(0.5)TiO(3) with BaFeO(3−δ) materials were fabricated by sol–gel method. Analysis of X-ray diffraction patterns indicated that BaFeO(3−δ) materials existed as a well solid solution and resulted in distortion the structure of host Na(0.5)Bi(0.5)TiO(3) materials. The randomly incorporated Fe and Ba cations in the host Na(0.5)Bi(0.5)TiO(3) crystal decreased the optical band gap from 3.11 to 2.48 eV, and induced the room-temperature ferromagnetism. Our density-functional theory calculations further suggested that both Ba for Bi/Na-site and Fe dopant, regardless of the substitutional sites, in Na(0.5)Bi(0.5)TiO(3) lead to the induced magnetism, which is illustrated in terms of the exchange splitting between spin subbands through the crystal field theory and Jahn–Teller distortion effects. Our work proposes a simple method for fabricating lead-free ferroelectric materials with ferromagnetism property for multifunctional applications in smart electronic devices.