期刊
SOLID STATE COMMUNICATIONS
卷 149, 期 15-16, 页码 641-644出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2009.01.023
关键词
BiFeO3; Electronic structure; Optical properties; Ab initio
资金
- Council of the Hong Kong Special Administrative Region [PolyU 5171/07E]
- Hong Kong Polytechnic University [G-YF71, G-YH07]
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 BiFeO3 has 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 BiFeO3 are discussed based on the band structure calculations. (C) 2009 Elsevier Ltd. All rights reseved.
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