Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles

Details Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles

2002-01-31

arxiv.org/abs/cond-mat/0202001v1

Physics

Condensed Matter

Materials Science

12 pages, 2 figures, 7 tables, submitted to PRB

Scientific paper

10.1103/PhysRevB.65.224106

Ab initio phonon calculations for the nonpolar reference structures of the (001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. The unstable polar modes in the tetragonal (001) and (110) structures are confined in either the Ti- or the Zr-centered layers and display two-mode behavior, while in the cubic (111) case one-mode behavior is observed. Instabilities with pure oxygen character are observed in all three structures. The implications for the ferroelectric behavior and related properties are discussed.

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