Electronic structure and ferroelectricity in SrBi2Ta2O9

Details Electronic structure and ferroelectricity in SrBi2Ta2O9 Electronic structure and ferroelectricity in SrBi2Ta2O9

2000-03-16

arxiv.org/abs/cond-mat/0003284v1

Physics

Condensed Matter

Materials Science

17 pages, 7 figures. Phys. Rev. B, in press

Scientific paper

10.1103/PhysRevB.61.14434

The electronic structure of SrBi2Ta2O9 is investigated from first-principles, within the local density approximation, using the full-potential linearized augmented plane wave (LAPW) method. The results show that, besides the large Ta(5d)-O(2p) hybridization which is a common feature of the ferroelectric perovskites, there is an important hybridization between bismuth and oxygen states. The underlying static potential for the ferroelectric distortion and the primary source for ferroelectricity is investigated by a lattice-dynamics study using the Frozen Phonon approach.

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