The not so simple cubic structure of PbZr1 − x
 Ti
 x
 O3 (PZT): complex local structural effects in perovskites

Zhang, Nan; Yokota, Hiroko; Glazer, A. M.; Thomas, Pam A.

doi:10.1107/s010876811103936x

Cited by 30 publications

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References 16 publications

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“…Differences between short-and long-range ordering for the oxygen atoms have also been observed above the Curie temperature 28,29 . However, although there has been some published work regarding the real local structures of PZT [30][31][32][33][34][35] , most lack a thorough analysis of the role of the Pb atoms in the MPB area.…”

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confidence: 79%

The missing boundary in the phase diagram of PbZr1−xTixO3

et al. 2014

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(PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short-and long-range order in the Zr-rich rhombohedral region of the PZT phase diagram. The nature of the monoclinic phase across the Zr-rich and morphotropic phase boundary area of PZT is clarified. Evidence is found that long-range average rhombohedral and both long-and short-range monoclinic regions coexist at all compositions. In addition, a boundary between a monoclinic (M A ) structure and another monoclinic (M B ) structure has been found. The general advantage of a particular monoclinic distortion (M A ) for high piezoactivity is discussed from a spatial structural model of susceptibility to stress and electric field, which is applicable across the wide field of perovskite materials science.

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confidence: 79%

The missing boundary in the phase diagram of PbZr1−xTixO3

et al. 2014

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“…of the Pbam ground state. This reference lattice constant coincides with the optimized lattice constant of the cubic perovskite structure, and underestimate the experimental value of 4.16Å [27] by 1.5 %.…”

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Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3from first principles

Reyes‐Lillo

Rabe

2013

Phys. Rev. B

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Density functional calculations are performed to study the effect of epitaxial strain on PbZrO3. We find a remarkably small energy difference between the epitaxially strained polar R3c and nonpolar Pbam structures over the full range of experimentally accessible epitaxial strains -3 % η 4 %. While ferroelectricity is favored for all compressive strains, for tensile strains the small energy difference between the nonpolar ground state and the alternative polar phase yields a robust antiferroelectric ground state. The coexistence of ferroelectricity and antiferroelectricity observed in thin films is attributed to a combination of strain and depolarization field effects. [2,3] in that its structure is obtained through distortion of a nonpolar high-symmetry reference structure; for ferroelectrics the distortion is polar, while for antiferroelectrics it is nonpolar. However, not all nonpolar phases thus obtained are antiferroelectric; in addition, there must be an alternative ferroelectric phase obtained by a polar distortion of the same reference structure, close enough in free energy so that an applied electric field can induce a first-order phase transition from the antiferroelectric to the ferroelectric phase, producing a characteristic polarization-electric field (P-E) double-hysteresis loop. The electric-field-induced transition is the source of functional properties and promising technological applications. Non-linear strain and dielectric responses at the phase switching are useful for transducers and electrooptic applications [4,5]. The shape of the double hysteresis loop suggests applications in high-energy storage capacitors [6,7]. In addition, an effective electro-caloric effect can also be induced in systems with a large entropy change between the two phases [8].Lead zirconate PbZrO 3 (PZO) was the first material identified as antiferroelectric [9]. Despite extensive studies and characterization, PZO continues to offer insights into the origin and complexity of antiferroelectricity [10,11]. In bulk form, PZO has a cubic perovskite structure at high temperatures and a nonpolar orthorhombic ground state below T c ∼ 505 K. The ground state has space group Pbam [12, 13] and unit cell dimensions √ 2a 0 × 2 √ 2a 0 × 2a 0 with respect to the reference lattice constant a 0 . Its distorted perovskite structure is derived from the cubic (C) unit cell through a nonpolar Σ 2 distortion mode of Pb +2 ion displacements in the 110 C direction, combined with oxygen octahedron rotation R − 5 modes around the 110 C axis (a − a − c 0 in Glazer notation). Under an applied electric field, PZO single crystals undergo a first order phase transition into a sequence of polar phases with rhombohedral symmetry [14]. Similar rhombohedral polar phases are observed in the polycrystalline ceramic system Pb(Zr 1−x Ti x )O 3 under small 5-10 % isovalent substitution of zirconium for titanium [15,16]. In thin films, the competition between the rhombohedral low-energy structures and the PZO ground state is less studied. Room temperature ...

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“…The pressure evolution of the phonon anomalies observed by Raman spectroscopy, which has a time-scale sensitivity of ß10 −12 s, also indicates the existence of intermediate-range antiferrodistortive order involving octahedral tilts already at ambient conditions [5,58]. The existence of antiphase octahedral tilts above and below the Curie temperature was also demonstrated in PbZr 1−x Ti x O 3 by high-resolution neutron diffraction [59]. Hence, the coexisting cation off-centering and octahedral tilting may play a critical role for the properties and performance of perovskite-type ferroelectrics.…”

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confidence: 78%

X-ray absorption spectroscopy of Ru-doped relaxor ferroelectrics with a perovskite-type structure

et al. 2014

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X-ray absorption near-edge structure and extended x-ray absorption fine structure spectroscopy at the Ru K edge of Ru-doped PbSc 0.5 Ta 0.5 O 3 (PST-Ru), PbSc 0.5 Nb 0.5 O 3 (PSN-Ru), and 0.9PbZn 1/3 Nb 2/3 O 3 -0.1PbTiO 3 (PZN-0.1PT-Ru) as well as at the Ta L 3 edge of PST-Ru and the Nb K edge of PSN-Ru was applied to study the short-and intermediate-range atomic arrangements in perovskite-type (ABO 3 ) relaxor ferroelectrics. The compounds were also analyzed by complementary Raman scattering, visible/near-visible absorption spectroscopy, and synchrotron x-ray single-crystal diffraction. The results show that Ru is octahedrally coordinated in all three relaxor host matrices but the average oxidation state of Ru in PST-Ru and PSN-Ru is ß4.4, whereas it is ß3.8 in PZN-0.1PT-Ru. In PbSc 0.5 B 0.5 O 3 (B = Ta, Nb) Ru substitutes for the B cations in the form of isolated point defects, while in PZN-0.1PT-Ru Ru replaces adjacent A and B sites, forming a chainlike structural species of face-sharing elongated octahedra. Chemical 1:1 B-site order as well as dynamic BO 6 tilting is observed around both the Ru dopant and the major B cation in PST-Ru and PSN-Ru regardless of the fact that according to x-ray diffraction at ambient conditions, the average structure is cubic with weak or no long-range chemical order. Pb cations are off-center displaced from the prototypic cubic A site for all three compounds and in Ru-doped PbSc 0.5 B 0.5 O 3 the BO 6 tilt angle correlates with the degree of coherent B-Pb distances.

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The not so simple cubic structure of PbZr_1 − xTi_xO₃ (PZT): complex local structural effects in perovskites

Cited by 30 publications

References 16 publications

The missing boundary in the phase diagram of PbZr1−xTixO3

The missing boundary in the phase diagram of PbZr1−xTixO3

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3from first principles

X-ray absorption spectroscopy of Ru-doped relaxor ferroelectrics with a perovskite-type structure

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The not so simple cubic structure of PbZr1 − x Ti x O3 (PZT): complex local structural effects in perovskites

Cited by 30 publications

References 16 publications

The missing boundary in the phase diagram of PbZr1−xTixO3

The missing boundary in the phase diagram of PbZr1−xTixO3

Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3from first principles

X-ray absorption spectroscopy of Ru-doped relaxor ferroelectrics with a perovskite-type structure

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The not so simple cubic structure of PbZr_1 − xTi_xO₃ (PZT): complex local structural effects in perovskites