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Ab initio phonon calculations for the nonpolar reference structures of the(001), (110), and (111) PbZrO_3/PbTiO_3 [1:1] superlattices are presented. Theunstable polar modes in the tetragonal (001) and (110) structures are confinedin 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 withpure oxygen character are observed in all three structures. The implicationsfor the ferroelectric behavior and related properties are discussed.Comment: 12 pages, 2 figures, 7 tables, submitted to PR

physical review. b, condensed matter

Lattice instabilities of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbZrO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>/</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbTiO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>[1:1] superlattices from first principles

Lattice instabilities ofPbZrO3/PbTiO3[1:1] superlattices from first principles