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Theoretical calculations were performed to investigate the effect of isovalent substitution of Fe with Ga on the magnetic and ferroelectric properties in BiFeO3 doped with 16.6% and 8.3% Ga. Such substitution will break the G-type anti-ferromagnetic order and enhance the magnetism of BiFeO3 by forming a stable ferrimagnetic order. The doped system maintains robust spontaneous polarization that is sufficiently large for practical applications at room temperature. The findings explain experimentally observed magnetism. The coexistence of magnetism and ferroelectricity in the doped BiFeO3 render it a candidate material for application to information storage and spintronics devices.

Based on first-principles spin-polarized density functional theory calculations, the electronic structures, and magnetic properties of Cu and Zn-doped BiFeO 3 are investigated. The calculated formation energies show that Cu prefers to occupy Fe site, while the Zn prefer to occupy Bi site. All the doped BiFeO 3 systems turn out to be favorable for G-type antiferromagnetic arrangement. The substitution of Cu and Zn for Fe produces a magnetic moment of 3.0 and 4.0 μ B per dopant, respectively. The net magnetic moments are from the broken symmetry of the AFM spin ordering network. For the substitution of Cu and Zn for Bi, the net magnetic moment originates from Cu/Zn itself and hole introduced by Cu/Zn. Two-Cu/Zn-doped cases show various magnetic behaves. If O vacancy is far away from dopants, the O vacancies don't affect the net magnetic moment of the substitution of Cu and Zn for Fe, but have notable effect for Bi site doping. The O vacancies result in metallicity in all doped cases. Our study demonstrates that the nonmagnetic Cu and Zn doping will lead to the diversity and complexity of magnetic properties depending on doping sites, distance between dopants, intrinsic defect, and so on, which could be responsible for the observed various magnetic behaviors in Cu/Zn-doped BiFeO 3 samples.