标题：First principle study on origin of ferroelectricity of PbFe 0.5Nb0.5O3
作者：Wang, Yuan Xu ;Wang, C.L. ;Zhao, M.L. ;Zhang, J.L.
作者机构：[Wang, Yuan Xu ;Wang, C.L. ;Zhao, M.L. ;Zhang, J.L. ] School of Physics and Microelectronics, Shandong University, Jinan 250100, China
摘要：The crystal structure and electronic structure properties of PbFe 0.5Nb0.5O3 (PFN) are studied by full potential linearized augmented plane wave (FLAPW) method. The optimized crystal structure, density of states and band structure have been obtained to understand the ferroelectric behavior of PFN. From the density of states analysis, it is shown that there is 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 the ferroelectricity.