Epitaxially strained [001]-(PbTiO$_3$)$_1$(PbZrO$_3$)$_1$ superlattice and PbTiO$_3$ from first principles

Claudia Bungaro; K. M. Rabe

doi:10.1103/PhysRevB.69.184101

paper

Epitaxially strained [001]-(PbTiO $_{3}$ ) $_{1}$ (PbZrO $_{3}$ ) $_{1}$ superlattice and PbTiO $_{3}$ from first principles

arXiv:cond-mat/0312075 · doi:10.1103/PhysRevB.69.184101

Abstract

The effect of layer-by-layer heterostructuring and epitaxial strain on lattice instabilities and related ferroelectric properties is investigated from first principles for the [001]-(PbTiO $_{3}$ ) $_{1}$ (PbZrO $_{3}$ ) $_{1}$ superlattice and pure PbTiO $_{3}$ on a cubic substrate. The results for the superlattice show an enhancement of the stability of the monoclinic r-phase with respect to pure PbTiO $_{3}$ . Analysis of the lattice instabilities of the relaxed centrosymmetric reference structure computed within density functional perturbation theory suggests that this results from the presence of two unstable zone-center modes, one confined in the PbTiO $_{3}$ layer and one in the PbZrO $_{3}$ layer, which produce in-plane and normal components of the polarization, respectively. The zero-temperature dielectric response is computed and shown to be enhanced not only near the phase boundaries, but throughout the r-phase. Analysis of the analogous calculation for pure PbTiO $_{3}$ is consistent with this interpretation, and suggests useful approaches to engineering the dielectric properties of artificially structured perovskite oxides.

arXiv comment8 pages, 5 figures

Epitaxially strained [001]-(PbTiO $_{3}$ ) $_{1}$ (PbZrO $_{3}$ ) $_{1}$ superlattice and PbTiO $_{3}$ from first principles

Abstract

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Epitaxially strained [001]-(PbTiO3​)1​(PbZrO3​)1​ superlattice and PbTiO3​ from first principles

Abstract

References in corpus (5)

Cited by in corpus (21)

Epitaxially strained [001]-(PbTiO $_{3}$ ) $_{1}$ (PbZrO $_{3}$ ) $_{1}$ superlattice and PbTiO $_{3}$ from first principles