Ground state of (Pb0.94Sr0.06)(Zr0.530Ti0.470)O3 in the morphotropic phase boundary region: Evidence for a monoclinic Cc space group

Abstract

The antiferrodistortive (AFD) phase transition for a pseudotetragonal composition of Pb(Zr0.530Ti0.470)O3 (PZT) doped with 6% Sr has been investigated using sound velocity (4 to 320K), high resolution synchrotron X-ray powder diffraction (100 to 800K) and high resolution as well as high flux neutron powder diffraction measurements (4K) to settle the existing controversies about the true ground state of PZT in the morphotropic phase boundary (MPB) region. The multiplet character of the neutron diffraction profiles of (3/2 1/2 1/2)pc (pseudocubic or pc indices) and (3/2 3/2 1/2)pc superlattice peaks, appearing below the AFD transition temperature, rules out the rhombohedral R3c space group. The true ground state is confirmed to be monoclinic in the Cc space group in agreement with the predictions of the first principles calculations and earlier findings for pure PZT in the MPB region. 6% Sr2+ substitution and the use of high wavelength (λ=2.44Å) neutrons have played key role in settling the existing controversies about the true ground state of PZT in the MPB region.

arXiv commentThis paper was published in Phys. Rev. B on 24 October 2011

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• Morphotropic Phase Boundaries in Ferromagnets: Tb_{1-x}Dy_xFe_2 Alloys
• Effects of coupling between octahedral tilting and polar modes on the phase diagram of PbZr1-xTixO3 (PZT)
• Evidence for a tricritical point coinciding with the triple point in (Pb0.94Sr0.06)(ZrxTi1-x)O3 : A combined synchrotron x-ray diffraction, dielectric and Landau theory study
• Confirmation of the monoclinic Cc space group for the ground state phase of Pb(Zr0.525Ti0.475)O3 (PZT525): A Combined Synchrotron X-Ray and Neutron Powder Diffraction Study
• Antiferrodistortive Phase Transition in Pseudorhombohedral (Pb0.94Sr0.06)(Zr0.550Ti0.450)O3 : A Combined Synchrotron x-ray and Neutron Powder Diffraction Study
• Evidence for pressure induced polarization rotation, octahedral tilting and reentrant ferroelectric phase in tetragonal (Pb0.5Bi0.5)(Ti0.5Fe0.5)O3
• Space group symmetries of the phases of (Pb0.94Sr0.06)(ZrxTi1-x)O3 across the antiferrodistortive phase transition in the composition range 0.620<x<0.940