Electronic Structure of BiFeO₃ in Different Crystal Phases

• Authors: J. Kaczkowski , M. Pugaczowa-Michalska , A. Jezierski
• Languages of publication: EN

Abstracts

EN

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).

Keywords

EN

71.15.Mb; 77.84.-s; 75.85.+t; 75.47.Lx

Discipline

• 75.85.+t: Magnetoelectric effects, multiferroics(for multiferroics and magnetoelectric films, see 77.55.Nv)
• 77.84.-s: Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials(for nonlinear optical materials, see 42.70.Mp; for dielectric materials in electrochemistry, see 82.45.Un)
• 75.47.Lx: Magnetic oxides
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2015
• Volume: 127
• Issue: 2
• Pages: 266-268

Dates

published

2015-02

Contributors

author

J. Kaczkowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

M. Pugaczowa-Michalska

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

A. Jezierski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

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Identifiers

DOI

10.12693/APhysPolA.127.266