Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 509, Issue 5, Pages 1901-1905Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2010.10.084
Keywords
BiFeO3; First-principle; Electronic property; Optical property
Categories
Funding
- National Nature Science Foundation [50672075]
- NCET
- MOE [B08040]
- Xi'an Science and Technology Foundation [CXY08006, XA-AM-200905]
- Fundamental Research Foundation of NPU [NPU-FFR-200703]
- SKLSP of China [40-QZ-2009]
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The structural, electronic and optical properties of BiFeo(3) (BFO) were investigated employing the first-principles within generalized gradient approximation (GGA). The magnetic moments were balanced out each other by the two irons spinning oppositely in a cell. The band gap of BFO was found to be 2.5 eV by the electronic structure calculation. Analysis of the density of states indicated that the valence band was consisted with Fe-d and O-p states, and the conduction band was composed of Fe-d and Bi-p states. The dielectric function, absorption, refractive index, extinction coefficient, reflectivity and electron energy loss were calculated for radiation up to 31 eV in order to understand optical properties of BFO. The reasons of the absorption were discussed. (C) 2010 Elsevier B.V. All rights reserved.
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