Structural, electronic and optical properties of BiFeO3 studied by first-principles

Abstract: The structural, electronic and optical properties of BiFeO3 (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 2.5eV 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 31eV in order to understand optical properties of BFO. The reasons of the absorption were discussed. [ABSTRACT FROM AUTHOR]