First principle study on electronic structure of ferroelectric PbFe0.5Nb0.5O3

Details First principle study on electronic structure of ferroelectric PbFe0.5Nb0.5O3 First principle study on electronic structure of ferroelectric PbFe0.5Nb0.5O3

2004-02-14

arxiv.org/abs/cond-mat/0402380v1

Physics

Condensed Matter

Materials Science

10 pages

Scientific paper

10.1088/0256-307X/22/2/056

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.

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