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arXiv · 0910.0271

First-principles study of high-field piezoelectricity in tetragonal PbTiO3

Anindya Roy·Massimiliano Stengel·David Vanderbilt
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Abstract

We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice constants, corresponding to epitaxially constrained thin films. We find that the dependence of the c/a ratio on electric field is almost linear in the range up to 500 MV/m, with little saturation. This result contrasts with expectations from Landau-Devonshire approaches based on experimental results obtained at lower fields, but is in qualitative agreement with a recent experiment in which higher fields were attained using pulsed-field methods. We also study cases in which the in-plane epitaxy constraint is removed, or an artificial negative pressure is applied, or both. These calculations demonstrate that PbTiO3 can show a strikingly non-linear piezoelectric response under modified elastic boundary conditions.

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Anindya Roy, Massimiliano Stengel, David Vanderbilt. 2009-10-01. First-principles study of high-field piezoelectricity in tetragonal PbTiO3. https://doi.org/10.1103/physrevb.81.014102

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