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

Abstract

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.

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

References in corpus (2)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Possible Coexistence of Rotational and Ferroelectric Lattice Distortions in Rhombohedral PZT

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• Properties of ferroelectric nanodots embedded in a polarizable medium: Atomistic simulations
• First Principles Theories of Piezoelectric Materials
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation