  The full potential linearized augmented plane wave (FLAPW) method was used to
study the crystal structure and electronic structure properties of
PbFe0.5Nb0.5O3 (PFN). The optimized crystal structure, density of states, band
structure and electron density distribution have been obtained to understand
the ferroelectric behavior of PFN. From the density of states analysis, it is
shown that there is a hybridization of Fe d - O p and Nb d - O p in
ferroelectric PFN. This is consistent with the calculation of electronic band
structure. This hybridization is responsible for the tendency to its
ferroelectricity.
