Electronic Structure of BiFeO3 in Different Crystal Phases
J. Kaczkowski, M. Pugaczowa-Michalska and A. Jezierski
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 PoznaƄ, Poland
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The electronic structure of different phases of BiFeO3 were calculated by using density functional theory. The DFT+U and semilocal Tran-Blaha modified Becke-Johnson potential were used. DFT+U results are in good agreement with previous calculations. Our results have shown that in case of R3c, Pnma, Pn21a BiFeO3 has G-antiferromagnetic ordering and C-antiferromagnetic in case of Cm space group. In all calculated structures BiFeO3 is a semiconductor with the band gap: 2.26 eV (2.27 eV) for R3c, 1.91 eV (1.66 eV) for Pnma, 1.99 eV (2.18 eV) for Pn21a and 2.09 eV (2.55 eV) for Cm within DFT+U (Tran-Blaha modified Becke-Johnson).

DOI: 10.12693/APhysPolA.127.266
PACS numbers: 71.15.Mb, 77.84.-s, 75.85.+t, 75.47.Lx