Multiferroic materials belong to the sub-group of ferroics possessing two or more ferroic orders in the same phase. Aizu first coined the term multiferroics in 1969. Of late, several multiferroic materials’ unique and robust characteristics have shown great potential for various applications. Notably, the coexisting magnetic and electrical ordering results in the Magnetoelectric effect (ME), wherein the electrical polarization can be manipulated by magnetic fields and magnetization by electric fields. Currently, more significant interests lie in significantly enhancing the ME coupling facilitating the realization of Spintronic devices, which makes use of the transport phenomenon of spin-polarized electrons. On the other hand, the magnetoelectric coupling is also pivotal in magnetic memory devices wherein the application of small electric voltage manipulates the magnetic properties of the device. This review gives a brief overview of magnetoelectric coupling in Bismuth ferrite and approaches to achieve higher magnetoelectric coupling and device applications.

Bismuth ferrite has been under intense research for many years as it can exhibit first- and second-order transitions where all the phases have distinct properties encapsulating various exciting phenomena. This work reports a computational study of bismuth ferrite and its varied phases using density functional theory with the implementation of Hubbard correction for increased accuracy. The proposed method is validated through Linear Response Theory using Quantum ESPRESSO. The phase transition and the mechanical properties are explored by calculating elastic tensors for different polymorphs. A negative Poisson's ratio for the tetragonal phase supporting its growth in compressive environments is predicted. The electronic properties of different phases of bismuth ferrite are explored, which helps in understanding properties such as charge transfer excitation, metal–insulator transition, ferroelectric nature based on lone pair charges and orbital hybridization. The phonon modes of different phases are also investigated. Graphical abstract