Abstract
Theoretical BiFeO3 (BFO) single crystal with R3c rhombohedral phase was studied using PBEsol and Heyd –Scuseria–Ernzerhof (HSE) exchange-correlational functional and the optimized norm-conserving Vanderbilt (ONCV) pseudopotentials. The electronic band structure was determinate, and the results indicate a direct band gap out of the Brillouin zone center (k=Z). The UV-Visible optical response corresponds to electronic interband transition from O2p slightly hybridized with Fe3d in the valence band to Fe3d slightly hybridized with O2p and Bi6p in the conduction band.Finally, the theoretical complex dielectric function and the Brillouin zone center optical phonons results are compared with those experimentally reported in the literature
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