First principle based phase stability in PMN-xPT

Details First principle based phase stability in PMN-xPT First principle based phase stability in PMN-xPT

2009-11-27

arxiv.org/abs/0911.5306v1

Physics

Condensed Matter

Materials Science

27 pages including 10 figures

Scientific paper

We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different characteristics according to Ti content in agreement with the experiments. At low Ti the polar and structural disorder dominates, and the symmetry is rhombohedral. The intermediate region is ferroelectric with easy rotation of the polarization direction, and the symmetry appears orthorhombic. Finally, in the high Ti content region, the solid solution adopts a ferroelectric behavior similar to PT, with tetragonal symmetry.

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