Abstract
The structural, electronic, and optical properties of multiferroic bismuth ferrite (BiFeO3) are investigated using density functional theory within generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the experimental data. The electronic structure shows that BiFeO3has an indirect (very close to direct) band gap of 1.06 eV. The complex dielectric function, absorption spectra, refractive index, extinction coefficient, energy-loss spectrum and reflectivity are calculated, and the results are compared with the available experimental data. Finally, the optical properties of BiFeO3are discussed based on the band structure calculations.
Original language | English |
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Pages (from-to) | 641-644 |
Number of pages | 4 |
Journal | Solid State Communications |
Volume | 149 |
Issue number | 15-16 |
DOIs | |
Publication status | Published - 1 Apr 2009 |
Keywords
- A. BiFeO 3
- D. Electronic structure
- D. Optical properties
- E. Ab initio
ASJC Scopus subject areas
- General Chemistry
- Condensed Matter Physics
- Materials Chemistry