Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO3 thin films: First principle calculations and Monte Carlo study

@article{Kadim2021FerroelectricQE,
  title={Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO3 thin films: First principle calculations and Monte Carlo study},
  author={G. Kadim and Rachid Masrour and A. Jabar},
  journal={International Journal of Energy Research},
  year={2021},
  volume={45},
  pages={9961 - 9969}
}
Monte Carlo simulations and the full‐potential linearized augmented plane wave (FP‐LAPW) method in the framework of density functional theory (DFT) are applied to investigate the quantum efficiency, ferroelectric, and photovoltaic properties. We have used the generalized Perdew Burke Ernzerhof gradient approximation (PBE‐GGA) as well as the Becke‐Johnson modified exchange potential (TB‐mBJ) to correct the gap's energy. The gap energy results of 2.5 eV obtained using mBJ are reasonable compared… 
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References

SHOWING 1-10 OF 69 REFERENCES
Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.
TLDR
This semilocal exchange potential, which recovers the local-density approximation for a constant electron density, mimics very well the behavior of orbital-dependent potentials and leads to calculations which are barely more expensive than LDA calculations, which can be applied to very large systems in an efficient way.
First-Principles Prediction of Electronic, Magnetic, and Optical Properties of Co2MnAs Full-Heusler Half-Metallic Compound
Electronic, magnetic, and optical properties of Co2MnAs full-Heusler compound have been calculated using a first-principles approach with the full-potential linearized augmented plane-wave (FP-LAPW)
Magnetic properties in BiFeO3 doped with non‐metallic element: First‐principles investigation
Based on first‐principles spin‐polarized density functional theory calculations, the relative stability, electronic structures, and magnetic properties of B‐, C‐, N‐, and F‐doped BiFeO3 are
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson Density Functional
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the
Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb
Ab-initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb is performed in the framework of the Density Functional Theory to obtain the associated parameters.
Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study
TLDR
A systematic study of the local electronic structure, spontaneous polarization, and magnetic properties of lanthanum and strontium doped rhombohedral bismuth ferrite within density functional theory 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 Microstructure, Electric, Optical and Photovoltaic Properties of BiFeO3 Thin Films Prepared by Low Temperature Sol–Gel Method
TLDR
The XPS results show that the Fe3+/Fe2+ ratio increases and the ratio of oxygen vacancies/lattice oxygen decreases with increasing annealing temperature, which results in the leakage current gradually being reduced.
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