Variation in the electronic, mechanical, and structural properties among the polymorphs of bismuth ferrite: a first-principles approach

Abstract 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 its varied using density functional theory with implementation Hubbard correction increased accuracy. The proposed method is validated through Linear Response Theory Quantum ESPRESSO. phase transition mechanical are explored by calculating elastic tensors different polymorphs. A negative Poisson's ratio tetragonal supporting growth in compressive environments predicted. electronic explored, which helps understanding such charge transfer excitation, metal–insulator transition, ferroelectric nature based on lone pair charges orbital hybridization. phonon modes also investigated. Graphical abstract