Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study

Abstract

While bismuth ferrite BiFeO3 (BFO) is a well studied multiferroic material, its electronic and magnetic properties in the presence of A-site dopants have not been explored widely. Here we report the results of a systematic study of the local electronic structure, spontaneous polarization, and magnetic properties of lanthanum (La) and strontium (Sr) doped rhombohedral bismuth ferrite within density functional theory. An enhanced ferroelectric polarization of 122.43 μC/cm2 is predicted in the uniformly doped BiLaFe2O6. We find that substitution of Sr in the A-site drives the system into a metallic state. The nature of magnetism arises mainly from the B-site Fe exhibiting a G-type antiferromagnetic ordering. Our study finds that upon dopant substitution, the local magnetic moment is decreased and its magnitude is dependent on the distance between the Fe and the dopant atom. The correlation between the local moment and the distance between the Fe and the dopant atom is discussed.

Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO 3 thin films: First principle calculations and Monte Carlo study

“…The BiFeO 3 has direct band gap (X‐X) with E g = 2.5 eV 24 . This value is reasonable compared to the experimental value 2.5 eV 39,45,46 …”

Perovskite synthesis, properties and their related biochemical and industrial application

“…Most of the ferromagnetic materials are generally metals and they must be an insulator because the absence of insulators limits the simultaneous occurrence of ferromagnetic and ferroelectric ordering (Ghosh et al, 2019). The important requirement for ferroelectricity is a structural distortion from the high symmetry phase that removes the center of inversion and allows an electric polarization (Fig.…”

Structure and Lattice Dynamics of Bi1−xNdxFeO3 and Bi1−xGdxFeO3 Ceramics near the Morphotropic Phase Boundary

“…Ceramics based on iron complex oxides (ferrites) attract the attention of researchers due to their fundamental significance and potential for practical applications mainly associated with multiple concentration-driven structural transitions accompanied by a notable change in physicochemical parameters of the compounds [1][2][3][4][5]. In the vicinity of the phase transitions, bismuth-ferrite-based solid solutions are characterized by a notable improvement in physical properties caused by the formation of a metastable structural state in such compounds [6][7][8][9][10]. It is assumed that the metastable state is conditioned by a coexistence of the adjacent structural phases and is accompanied with a decrease in the characteristic sizes of these phases down to the nanoscale level.…”