Thefullpotentiallinearizedaugmentedplanewave(FLAPW)methodisusedtostudythecrystalstructureandelectronicstructurepropertiesofPbFeo.5Nbo.5O3(PFN).Theoptimizedcrystalstructure,densityofstates,bandstructureandelectrondensitydistributionhavebeenobtainedtounderstandtheferroelectricbehaviourofPFN.TheanalysisresultofthedensityofstatesshowsthereisanobviouschangeofNbdstatesintheparaelectric-to-ferroelectricphasetransition.ThepolarizationresultshowsthatthecontributiontoferroelectricityofNbatomsislargerthanthatofFeatoms.InferroelectricphasethereisahybridizationofFed-OpandNbd-OpinferroelectricPFN.Thisisconsistentwiththeresultoftheelectronicbandstructure.Thishybridizationisresponsibleforthetendencytoitsferroelectricity.
