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Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
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A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use of this numerical technique (i) resolves controversies about the monoclinic ground-state for some Ti compositions, (ii) leads to the discovery of an overlooked phase, and (iii) yields three multiphase points, that are each associated with four phases. Additional neutron diffraction measurements strongly support some of these predictions.
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Symmetry-Adapted Physical and Vibrational Properties of Ferroelectric Perovskite Oxides: Application to PbZrxTi1-xO3
A symmetry-based analysis of PZT shows that its tetragonal-to-rhombohedral transition appears in powder Raman spectra as continuous intensity redistribution rather than new modes.
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