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The competitions between ferroelectric and rotational instabilities inrhombohedral PZT near x = 0.5 are investigated using first principles densityfunctional supercell calculations. As expected, we find a strong ferroelectricinstability. However, we also find a substantial R-point rotationalinstability, close to but not as deep as the ferroelectric one. This is similarto the situation in pure PbZrO_3. These two instabilities are both stronglypressure dependent, but in opposite directions so that lattice compression ofless than 1% is sufficient to change their ordering. Because of this, localstress fields due to B-site cation disorder may lead to coexistence of bothtypes of instability are likely present in the alloy near the morphotropicphase boundary

physical review. b, condensed matter

Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">PbZr</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mi>−</mml:mi><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:…

Possible coexistence of rotational and ferroelectric lattice distortions in rhombohedralPbZrxTi1−x