First Principle Study on Origin of Ferroelectricity of PbFe_0.5Nb_0.5O₃

The crystal structure and electronic structure properties of PbFe_0.5Nb_0.5O₃ (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.

Keywords:

• A. ferroelectrics
• D. electronic band structure

Acknowledgments

This work was supported by a grant for State Key Program for Basic Research of China and Younger Natural Scientific Foundation of Shandong University.

Paper originally presented at AMF-4, Bangalore, India, December 12-15, 2003.