Abstract
Abstract Bismuth ferrite BiFeO3 (BFO) stands out as one of the most extensively researched multiferroic materials due to its magnetoelectric switching behavior. First-principles analysis within generalized gradient approximation plus Hubbard U (GGA+U) was employed to investigate the effects of lanthanum (La) doping at the A-site and nickel (Ni) doping at the B-site, as mono- and co-dopants, on spin-polarized electronic, structural, and magnetic properties for magnetic switching. The lattice constant and volume of BFO decrease linearly with increasing pressure. BFO in its cubic phase with space group Pm-3m typically exhibits metallic behaviour. However, the semiconducting nature of BFO in cubic phase has been observed, accompanied by enhanced magnetism (8.73 × 104 A m−1), strong magnetoelectric coupling (1.82 × 10−7 m−1sec) and a colossal value of magnetic force (1.82 T) at 60 GPa pressure. In Ni-substituted BFO structure, a large magnetization of 7.83 × 104 A m−1 and a linear magnetoelectric coupling coefficient of 1.64 × 10−8 sec m−1 and a remarkably high magnetic force of 1.64 T were observed, which is suitable for data transfer applications.
Published Version
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