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(Color online) Average (a) lattice parameters and (b) polarization for PbTiO3 as a function of temperature.
(Color online) (a) Polarization-electric field (hysteresis loop) and (b) strain-electric field for PbTiO3.
(Color online) Polarization switching process as a function of simulation time. The arrow gives the direction of the projected polarization in the middle xz plane. The arrow length indicates the projected magnitude.
(Color online) Piezoelectric charge coefficient d33 and d31 plotted vs. temperature. The diamond-shaped data point is an experimental room temperature value of d33 and d31 from Ref. 12. The circular data points and solid curve are the experimentally measured temperature dependence of d31 from Ref. 12. The dashed curve is from MD.
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