First-principles study on the electronic and optical properties of BiFeO3

Hai Wang, Yue Zheng, Meng Qiu Cai, Haitao Huang, Helen L.W. Chan

Research output: Journal article publicationJournal articleAcademic researchpeer-review

120 Citations (Scopus)


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 languageEnglish
Pages (from-to)641-644
Number of pages4
JournalSolid State Communications
Issue number15-16
Publication statusPublished - 1 Apr 2009


  • A. BiFeO 3
  • D. Electronic structure
  • D. Optical properties
  • E. Ab initio

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry


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