https://doi.org/10.1140/epjp/s13360-023-04102-1
Regular Article
Variation in the electronic, mechanical, and structural properties among the polymorphs of bismuth ferrite: a first-principles approach
1
Alternative Energy Materials Lab, Department of Physics, Manipal Institute of Technology, Manipal Academy of Higher Education, 576 104, Manipal, India
2
Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, 581 83, Linköping, Sweden
3
Laser and Non-Linear Optics Lab, Department of Physics, Manipal Institute of Technology, Manipal Academy of Higher Education, 576 104, Manipal, India
4
Centre for Renewable Energy, Manipal Institute of Technology, Manipal Academy of Higher Education, 576 104, Manipal, India
d nrajkk@gmail.com, nagaraja.kk@manipal.edu
Received:
8
March
2023
Accepted:
12
May
2023
Published online:
26
May
2023
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.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-04102-1.
© The Author(s) 2023
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