Structural phase instability, mixed-phase, and energy band gap change in BiFeO3 under lattice strain effect from first-principles investigation

Lattice strain effects drive a variety of novel functional responses in epitaxial BiFeO3 thin films and have attracted significant interest and attention from researchers in experimental and theoretical studies. However, the difficulty in designing experimental techniques in addition to facing problems in the first principles approach, such as output accuracy and high computational costs, constitute the discovery of new functional responses in epitaxial BiFeO3 thin films not entirely understood. Therefore, in this study, we perform a first principles calculation based on the less expensive LDA+U method to investigate the structural phase instability and electronic properties change in BiFeO3 under the lattice strain effect. The structural phase transformation of BiFeO3 under volumetric and compressive/tensile lattice strain was examined established on the calculated lower energy phases. Importantly, we demonstrated that the change of crystal structure phases of BiFeO3 was extremely sensitive to the volumetric and compressive/tensile lattice strain, comparable with various experiment data, as reported in the literature. Moreover, we revealed for the first time from the first principles prediction the coexistence of mixed R-T phases in the region of moderate compressive ζin-plane of −2.9% (e.g. LaAlO3 substrates with ɑ = 3.79 A). From the prediction of electronic properties obtained by the LDA+U and PBE0 methods, we found that the energy band gap increased when the compressive in-plane lattice strain is increased while, in contrast, the energy band gap decreased when BiFeO3 was under the tensile in-plane lattice strain effect. We also demonstrate that our computational technique based on the first principles study was sufficiently accurate enough, helping to speed up the process of designing new materials having an excellent multifunctional response (piezoelectric, magnetic, photovoltaic, spintronic).