Abstract
The electronic and magnetic properties of BiCo0.875Ni0.125O3 were systematically investigated within the framework of density functional theory. Calculations show that C-type antiferromagnetic structure is the ground state in Ni-doped BiCoO3. The hybridization between Bi–O, Co–O, and Ni–O plays an essential role in the C-AFM behavior. The macroscopic magnetization caused by the short-range antiferromagnetic coupling can be greatly increased by Ni doping. The total magnetic moment of BiCo0.875Ni0.125O3 is 1.02 per 2 × 2 × 2 supercell, which is considerably enhanced, compared with BiCoO3. With the GGA + U method, a ferrimagnetic insulator can be predicted for BiCo0.875Ni0.125O3. The electronic polarization of BiCo0.875Ni0.125O3 is predicted by the Berry-phase calculations, with the value of 158.9 µC cm−2. Our results clearly demonstrate that Ni doping may lead the BiCoO3 system to show ferrimagnetic properties, while maintaining its excellent ferroelectric properties.
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