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A first-principles-derived scheme, that incorporates ferroelectric andantiferrodistortive degrees of freedom, is developed to studyfinite-temperature properties of PbZr1-xTixO3 solid solutions near itsmorphotropic phase boundary. The use of this numerical technique (i) resolvescontroversies about the monoclinic ground-state for some Ti compositions, (ii)leads to the discovery of an overlooked phase, and (iii) yields threemultiphase points, that are each associated with four phases. Additionalneutron diffraction measurements strongly support some of these predictions.Comment: 10 pages, 2 figure

physical review letters

Phase Diagram of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Pb</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>Zr</mml:mi><mml:mo>,</mml:mo><mml:mi>Ti</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>Solid Solutions from First Principles

Phase Diagram ofPb(Zr,Ti)O3Solid Solutions from First Principles